#------------------------------------------------------------------------------ #$Date: 2025-04-25 04:08:20 +0200 (Fri, 25 Apr 2025) $ #$Revision: 299397 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023478.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023478 loop_ _publ_author_name 'N\"ather, Christian' 'Boeckmann, Jan' _publ_section_title ; Synthesis, crystal structure and thermal properties of diaquabis(4-methylpyridine-\kN)bis(thiocyanato-\kN)cobalt(II) ; _journal_coeditor_code HB8129 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989025003469 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Co (N C S)2 (C6 H7 N1)2 (H2 O1)2]' _chemical_formula_moiety 'C14 H18 Co N4 O2 S2' _chemical_formula_sum 'C14 H18 Co N4 O2 S2' _chemical_formula_weight 397.37 _chemical_name_systematic ; Diaquabis(4-methylpyridine-\kN)bis(thiocyanato-\kN)cobalt(II) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3-ac4 (compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032) ; _cell_angle_alpha 90 _cell_angle_beta 103.379(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.1901(6) _cell_length_b 12.2379(10) _cell_length_c 7.6165(9) _cell_measurement_reflns_used 5888 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 28.071 _cell_measurement_theta_min 2.644 _cell_volume 924.04(15) _computing_cell_refinement ; X-Area (Stoe, 2008) ; _computing_data_collection ; X-Area (Stoe, 2008) ; _computing_data_reduction ; X-Area (Stoe, 2008) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 1999) and XP in SHELXTL-PC (Sheldrick, 2008) ; _computing_publication_material ; Publcif (Westrip, 2010) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 200.15 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Stoe IPDS-2' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0245 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2179 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.071 _diffrn_reflns_theta_min 2.644 _exptl_absorpt_coefficient_mu 1.167 _exptl_absorpt_correction_T_max 0.8134 _exptl_absorpt_correction_T_min 0.7925 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (X-Shape and X-Red32; Stoe, 2008) ; _exptl_crystal_colour 'light blue' _exptl_crystal_density_diffrn 1.428 _exptl_crystal_description block _exptl_crystal_F_000 410 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.21 _refine_diff_density_max 1.233 _refine_diff_density_min -0.562 _refine_ls_extinction_coef 0.044(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2016/6 (Sheldrick 2015b) ; _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 117 _refine_ls_number_reflns 2179 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0519 _refine_ls_R_factor_gt 0.0471 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1088P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1392 _refine_ls_wR_factor_ref 0.1427 _reflns_number_gt 1822 _reflns_number_total 2179 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8129.cif _cod_data_source_block I _cod_database_code 2023478 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; -2 0 0 1254.30 20.79 -2 2 0 0 1254.30 20.79 1 -3 0 0 216.18 8.14 -2 3 0 0 216.18 8.14 1 -4 0 0 505.81 10.83 -2 4 0 0 505.81 10.83 1 -5 0 0 472.68 9.86 -2 5 0 0 472.68 9.86 1 -6 0 0 260.00 7.42 -2 6 0 0 260.00 7.42 1 -7 0 0 2355.63 17.42 -2 7 0 0 2355.63 17.42 1 -8 0 0 4749.69 23.57 -2 8 0 0 4749.69 23.57 1 -9 0 0 320.38 8.79 -2 9 0 0 320.38 8.79 1 -10 0 0 255.39 7.01 -2 10 0 0 255.39 7.01 1 -11 0 0 352.37 10.43 -2 11 0 0 352.37 10.43 1 -12 0 0 292.66 8.99 -2 12 0 0 292.66 8.99 1 -13 0 0 197.23 12.59 -2 13 0 0 197.23 12.59 1 -1 -1 0 341.35 13.56 -2 1 1 0 341.35 13.56 1 -2 -1 0 2071.95 25.42 -2 2 1 0 2071.95 25.42 1 -3 -1 0 2503.28 23.77 -2 3 1 0 2503.28 23.77 1 -4 -1 0 98.87 6.58 -2 4 1 0 98.87 6.58 1 -5 -1 0 1583.08 15.93 -2 5 1 0 1583.08 15.93 1 -6 -1 0 60.50 5.91 -2 6 1 0 60.50 5.91 1 -7 -1 0 609.55 9.77 -2 7 1 0 609.55 9.77 1 -8 -1 0 108.86 7.58 -2 8 1 0 108.86 7.58 1 -9 -1 0 124.06 7.44 -2 9 1 0 124.06 7.44 1 -10 -1 0 8.05 6.63 -2 10 1 0 8.05 6.63 1 -11 -1 0 496.60 9.64 -2 11 1 0 496.60 9.64 1 -12 -1 0 18.66 7.42 -2 12 1 0 18.66 7.42 1 -13 -1 0 224.93 12.71 -2 13 1 0 224.93 12.71 1 0 -2 0 29.29 5.80 -2 0 2 0 29.29 5.80 1 -1 -2 0 5377.95 40.27 -2 1 2 0 5377.95 40.27 1 -2 -2 0 8571.92 45.63 -2 2 2 0 8571.92 45.63 1 -3 -2 0 1396.88 16.97 -2 3 2 0 1396.88 16.97 1 -4 -2 0 1418.83 15.78 -2 4 2 0 1418.83 15.78 1 -5 -2 0 614.15 10.21 -2 5 2 0 614.15 10.21 1 -6 -2 0 1566.20 14.72 -2 6 2 0 1566.20 14.72 1 -7 -2 0 1817.10 15.37 -2 7 2 0 1817.10 15.37 1 -8 -2 0 5.69 5.31 -2 8 2 0 5.69 5.31 1 -9 -2 0 146.39 6.02 -2 9 2 0 146.39 6.02 1 -10 -2 0 717.09 10.83 -2 10 2 0 717.09 10.83 1 -11 -2 0 257.84 8.87 -2 11 2 0 257.84 8.87 1 -12 -2 0 156.70 8.78 -2 12 2 0 156.70 8.78 1 -13 -2 0 146.17 9.94 -2 13 2 0 146.17 9.94 1 0 -3 0 -0.09 5.62 -2 0 3 0 -0.09 5.62 1 -1 -3 0 2210.79 22.62 -2 1 3 0 2210.79 22.62 1 -2 -3 0 4360.48 29.05 -2 2 3 0 4360.48 29.05 1 -3 -3 0 2076.30 18.89 -2 3 3 0 2076.30 18.89 1 -4 -3 0 243.27 7.56 -2 4 3 0 243.27 7.56 1 -5 -3 0 1188.98 13.20 -2 5 3 0 1188.98 13.20 1 -6 -3 0 24.70 5.02 -2 6 3 0 24.70 5.02 1 -7 -3 0 182.92 7.79 -2 7 3 0 182.92 7.79 1 -8 -3 0 88.08 6.04 -2 8 3 0 88.08 6.04 1 -9 -3 0 77.73 7.28 -2 9 3 0 77.73 7.28 1 -10 -3 0 45.48 6.21 -2 10 3 0 45.48 6.21 1 -11 -3 0 5.11 8.64 -2 11 3 0 5.11 8.64 1 -12 -3 0 23.29 7.95 -2 12 3 0 23.29 7.95 1 0 -4 0 3946.83 26.79 -2 0 4 0 3946.83 26.79 1 -1 -4 0 1827.77 18.28 -2 1 4 0 1827.77 18.28 1 -2 -4 0 7179.23 34.03 -2 2 4 0 7179.23 34.03 1 -3 -4 0 9999.99 38.06 -2 3 4 0 9999.99 38.06 1 -4 -4 0 775.05 10.95 -2 4 4 0 775.05 10.95 1 -5 -4 0 1769.21 15.36 -2 5 4 0 1769.21 15.36 1 -6 -4 0 1476.04 14.00 -2 6 4 0 1476.04 14.00 1 -7 -4 0 5.68 5.58 -2 7 4 0 5.68 5.58 1 -8 -4 0 166.14 7.40 -2 8 4 0 166.14 7.40 1 -9 -4 0 1181.19 12.71 -2 9 4 0 1181.19 12.71 1 -10 -4 0 1507.47 14.12 -2 10 4 0 1507.47 14.12 1 -11 -4 0 163.43 8.16 -2 11 4 0 163.43 8.16 1 -12 -4 0 12.32 8.56 -2 12 4 0 12.32 8.56 1 0 -5 0 0.38 3.74 -2 0 5 0 0.38 3.74 1 -1 -5 0 530.63 9.73 -2 1 5 0 530.63 9.73 1 -2 -5 0 50.81 4.73 -2 2 5 0 50.81 4.73 1 -3 -5 0 1966.44 16.45 -2 3 5 0 1966.44 16.45 1 -4 -5 0 80.99 5.33 -2 4 5 0 80.99 5.33 1 -5 -5 0 486.54 8.91 -2 5 5 0 486.54 8.91 1 -6 -5 0 45.02 5.56 -2 6 5 0 45.02 5.56 1 -7 -5 0 870.57 11.33 -2 7 5 0 870.57 11.33 1 -8 -5 0 10.80 5.49 -2 8 5 0 10.80 5.49 1 -9 -5 0 481.86 9.53 -2 9 5 0 481.86 9.53 1 -10 -5 0 66.11 8.44 -2 10 5 0 66.11 8.44 1 -11 -5 0 95.90 8.40 -2 11 5 0 95.90 8.40 1 -12 -5 0 36.22 10.61 -2 12 5 0 36.22 10.61 1 0 -6 0 1977.88 16.41 -2 0 6 0 1977.88 16.41 1 -1 -6 0 6.45 3.91 -2 1 6 0 6.45 3.91 1 -2 -6 0 10.97 4.16 -2 2 6 0 10.97 4.16 1 -3 -6 0 3394.56 20.36 -2 3 6 0 3394.56 20.36 1 -4 -6 0 7960.01 29.85 -2 4 6 0 7960.01 29.85 1 -5 -6 0 3407.73 19.61 -2 5 6 0 3407.73 19.61 1 -6 -6 0 19.02 5.39 -2 6 6 0 19.02 5.39 1 -7 -6 0 39.31 6.70 -2 7 6 0 39.31 6.70 1 -8 -6 0 1754.95 14.01 -2 8 6 0 1754.95 14.01 1 -9 -6 0 370.21 8.65 -2 9 6 0 370.21 8.65 1 -10 -6 0 35.47 7.09 -2 10 6 0 35.47 7.09 1 -11 -6 0 213.88 10.35 -2 11 6 0 213.88 10.35 1 -12 -6 0 372.51 13.07 -2 12 6 0 372.51 13.07 1 0 -7 0 0.05 4.11 -2 0 7 0 0.05 4.11 1 -1 -7 0 194.72 6.06 -2 1 7 0 194.72 6.06 1 -2 -7 0 37.38 4.55 -2 2 7 0 37.38 4.55 1 -3 -7 0 889.12 10.69 -2 3 7 0 889.12 10.69 1 -4 -7 0 100.90 5.21 -2 4 7 0 100.90 5.21 1 -5 -7 0 1956.83 14.48 -2 5 7 0 1956.83 14.48 1 -6 -7 0 365.26 8.82 -2 6 7 0 365.26 8.82 1 -7 -7 0 270.01 7.78 -2 7 7 0 270.01 7.78 1 -8 -7 0 13.11 5.76 -2 8 7 0 13.11 5.76 1 -9 -7 0 82.37 6.61 -2 9 7 0 82.37 6.61 1 -10 -7 0 16.45 6.31 -2 10 7 0 16.45 6.31 1 -11 -7 0 135.81 9.52 -2 11 7 0 135.81 9.52 1 0 -8 0 1094.16 11.38 -2 0 8 0 1094.16 11.38 1 -1 -8 0 1851.20 14.44 -2 1 8 0 1851.20 14.44 1 -2 -8 0 2217.18 15.42 -2 2 8 0 2217.18 15.42 1 -3 -8 0 28.54 4.50 -2 3 8 0 28.54 4.50 1 -4 -8 0 253.25 6.92 -2 4 8 0 253.25 6.92 1 -5 -8 0 294.11 7.45 -2 5 8 0 294.11 7.45 1 -6 -8 0 2297.95 15.62 -2 6 8 0 2297.95 15.62 1 -7 -8 0 2918.54 18.02 -2 7 8 0 2918.54 18.02 1 -8 -8 0 248.41 7.64 -2 8 8 0 248.41 7.64 1 -9 -8 0 219.09 9.82 -2 9 8 0 219.09 9.82 1 -10 -8 0 75.88 9.44 -2 10 8 0 75.88 9.44 1 -11 -8 0 54.94 8.43 -2 11 8 0 54.94 8.43 1 0 -9 0 3.10 4.65 -2 0 9 0 3.10 4.65 1 -1 -9 0 -0.08 5.82 -2 1 9 0 -0.08 5.82 1 -2 -9 0 1144.10 11.42 -2 2 9 0 1144.10 11.42 1 -3 -9 0 603.63 9.41 -2 3 9 0 603.63 9.41 1 -4 -9 0 14.59 6.36 -2 4 9 0 14.59 6.36 1 -5 -9 0 113.33 6.75 -2 5 9 0 113.33 6.75 1 -6 -9 0 338.62 7.63 -2 6 9 0 338.62 7.63 1 -7 -9 0 45.68 5.87 -2 7 9 0 45.68 5.87 1 -8 -9 0 63.27 7.79 -2 8 9 0 63.27 7.79 1 -9 -9 0 12.97 7.49 -2 9 9 0 12.97 7.49 1 -10 -9 0 2.29 7.81 -2 10 9 0 2.29 7.81 1 0 -10 0 1916.99 14.41 -2 0 10 0 1916.99 14.41 1 -1 -10 0 792.22 9.90 -2 1 10 0 792.22 9.90 1 -2 -10 0 825.66 10.43 -2 2 10 0 825.66 10.43 1 -3 -10 0 544.62 8.55 -2 3 10 0 544.62 8.55 1 -4 -10 0 11.32 5.36 -2 4 10 0 11.32 5.36 1 -5 -10 0 599.50 9.74 -2 5 10 0 599.50 9.74 1 -6 -10 0 1638.87 13.71 -2 6 10 0 1638.87 13.71 1 -7 -10 0 643.11 10.50 -2 7 10 0 643.11 10.50 1 -8 -10 0 107.91 7.78 -2 8 10 0 107.91 7.78 1 -9 -10 0 144.64 8.17 -2 9 10 0 144.64 8.17 1 -10 -10 0 153.02 10.04 -2 10 10 0 153.02 10.04 1 0 -11 0 0.87 5.38 -2 0 11 0 0.87 5.38 1 -1 -11 0 1106.86 11.17 -2 1 11 0 1106.86 11.17 1 -2 -11 0 103.76 5.74 -2 2 11 0 103.76 5.74 1 -3 -11 0 364.90 7.56 -2 3 11 0 364.90 7.56 1 -4 -11 0 83.66 6.84 -2 4 11 0 83.66 6.84 1 -5 -11 0 791.64 10.35 -2 5 11 0 791.64 10.35 1 -6 -11 0 6.33 7.66 -2 6 11 0 6.33 7.66 1 -7 -11 0 104.95 7.60 -2 7 11 0 104.95 7.60 1 -8 -11 0 17.41 7.81 -2 8 11 0 17.41 7.81 1 -9 -11 0 60.46 9.39 -2 9 11 0 60.46 9.39 1 0 -12 0 1428.53 12.18 -2 0 12 0 1428.53 12.18 1 -1 -12 0 906.41 10.85 -2 1 12 0 906.41 10.85 1 -2 -12 0 19.32 6.00 -2 2 12 0 19.32 6.00 1 -3 -12 0 548.42 8.86 -2 3 12 0 548.42 8.86 1 -4 -12 0 1508.58 13.10 -2 4 12 0 1508.58 13.10 1 -5 -12 0 359.23 8.34 -2 5 12 0 359.23 8.34 1 -6 -12 0 48.85 8.01 -2 6 12 0 48.85 8.01 1 -7 -12 0 141.62 7.87 -2 7 12 0 141.62 7.87 1 -8 -12 0 731.36 13.58 -2 8 12 0 731.36 13.58 1 0 -13 0 0.87 4.86 -2 0 13 0 0.87 4.86 1 -1 -13 0 237.80 6.81 -2 1 13 0 237.80 6.81 1 -2 -13 0 56.24 6.39 -2 2 13 0 56.24 6.39 1 -3 -13 0 36.50 6.59 -2 3 13 0 36.50 6.59 1 -4 -13 0 48.84 7.33 -2 4 13 0 48.84 7.33 1 -5 -13 0 35.88 7.43 -2 5 13 0 35.88 7.43 1 -6 -13 0 75.50 8.57 -2 6 13 0 75.50 8.57 1 -7 -13 0 8.01 9.91 -2 7 13 0 8.01 9.91 1 0 -14 0 3.31 8.25 -2 0 14 0 3.31 8.25 1 -1 -14 0 342.66 8.94 -2 1 14 0 342.66 8.94 1 -2 -14 0 1002.83 12.49 -2 2 14 0 1002.83 12.49 1 -3 -14 0 586.95 11.19 -2 3 14 0 586.95 11.19 1 -4 -14 0 136.35 7.90 -2 4 14 0 136.35 7.90 1 -5 -14 0 87.80 7.38 -2 5 14 0 87.80 7.38 1 -6 -14 0 235.92 9.48 -2 6 14 0 235.92 9.48 1 0 -15 0 -3.72 8.64 -2 0 15 0 -3.72 8.64 1 -1 -15 0 103.80 7.30 -2 1 15 0 103.80 7.30 1 -2 -15 0 0.21 7.16 -2 2 15 0 0.21 7.16 1 -3 -15 0 11.62 8.87 -2 3 15 0 11.62 8.87 1 -4 -15 0 37.07 9.15 -2 4 15 0 37.07 9.15 1 0 -16 0 144.89 10.41 -2 0 16 0 144.89 10.41 1 -1 -16 0 164.30 11.23 -2 1 16 0 164.30 11.23 1 -13 0 1 5.36 10.84 1 -12 0 1 4.53 8.62 1 -11 0 1 -0.36 7.18 1 -10 0 1 0.59 6.51 1 -9 0 1 -4.27 6.57 1 -8 0 1 0.93 4.66 1 -7 0 1 0.44 4.49 1 -6 0 1 1.23 4.57 1 -5 0 1 -2.44 4.51 1 -4 0 1 1.03 4.12 1 -3 0 1 1.85 5.94 1 -2 0 1 1.10 7.72 1 -1 0 1 2.49 7.52 1 0 0 1 2.26 6.93 1 1 0 1 -0.26 5.16 1 2 0 1 2.35 4.70 1 3 0 1 1.36 4.65 1 4 0 1 4.94 4.57 1 5 0 1 -0.84 5.15 1 6 0 1 -0.53 5.22 1 7 0 1 2.75 5.64 1 8 0 1 -0.07 5.15 1 9 0 1 1.51 5.07 1 10 0 1 -0.04 6.76 1 11 0 1 2.28 7.40 1 12 0 1 1.21 8.90 1 -13 1 1 52.56 10.05 1 -12 1 1 6.81 8.72 1 -11 1 1 196.45 9.33 1 -10 1 1 159.18 7.56 1 -9 1 1 47.50 6.91 1 -8 1 1 571.61 9.59 1 -7 1 1 1382.56 14.56 1 -6 1 1 2558.44 19.93 1 -5 1 1 369.51 9.52 1 -4 1 1 889.05 14.35 1 -3 1 1 1865.15 23.54 1 -2 1 1 5036.53 41.76 1 0 1 1 1985.53 31.89 1 1 1 1 2564.35 28.57 1 2 1 1 1795.25 20.78 1 3 1 1 418.07 9.85 1 4 1 1 381.44 8.77 1 5 1 1 718.09 10.31 1 6 1 1 2006.84 16.17 1 7 1 1 1529.55 13.90 1 8 1 1 138.62 7.22 1 9 1 1 377.91 8.52 1 10 1 1 835.67 11.13 1 11 1 1 98.77 7.89 1 12 1 1 29.23 8.18 1 -13 2 1 81.41 10.91 1 -12 2 1 2.11 7.60 1 -11 2 1 203.52 9.76 1 -10 2 1 39.94 6.92 1 -9 2 1 1080.12 12.82 1 -8 2 1 16.94 5.84 1 -7 2 1 1181.87 13.17 1 -6 2 1 89.21 6.25 1 -5 2 1 346.85 9.09 1 -4 2 1 16.39 5.11 1 -3 2 1 1829.81 21.12 1 -2 2 1 2264.13 26.19 1 -1 2 1 2046.58 26.81 1 0 2 1 9.93 5.91 1 1 2 1 2719.95 26.32 1 2 2 1 1476.01 17.75 1 3 2 1 487.46 9.95 1 4 2 1 102.33 5.60 1 5 2 1 357.38 8.42 1 6 2 1 177.93 6.92 1 7 2 1 116.35 7.46 1 8 2 1 1216.08 12.56 1 9 2 1 103.76 7.37 1 10 2 1 65.45 5.89 1 11 2 1 199.83 9.48 1 12 2 1 2.12 7.51 1 -13 3 1 76.17 10.30 1 -12 3 1 552.72 11.93 1 -11 3 1 42.64 8.27 1 -10 3 1 59.57 7.09 1 -9 3 1 753.35 11.41 1 -8 3 1 524.19 9.88 1 -7 3 1 140.15 6.37 1 -6 3 1 5.97 5.14 1 -5 3 1 3858.02 24.14 1 -4 3 1 8405.44 37.49 1 -3 3 1 996.94 14.60 1 -2 3 1 8.45 4.55 1 -1 3 1 2344.47 23.80 1 0 3 1 6651.20 38.50 1 1 3 1 237.15 8.09 1 2 3 1 130.42 6.76 1 3 3 1 3557.70 23.17 1 4 3 1 6302.33 29.09 1 5 3 1 330.06 8.11 1 6 3 1 3.12 5.20 1 7 3 1 237.07 7.13 1 8 3 1 2020.26 15.12 1 9 3 1 385.43 8.38 1 10 3 1 16.09 5.93 1 11 3 1 412.26 10.63 1 12 3 1 299.62 12.33 1 -12 4 1 10.06 6.46 1 -11 4 1 149.81 9.17 1 -10 4 1 0.44 5.90 1 -9 4 1 593.82 10.23 1 -8 4 1 5.81 6.59 1 -7 4 1 341.13 8.71 1 -6 4 1 106.34 5.76 1 -5 4 1 172.79 6.93 1 -4 4 1 9.98 4.58 1 -3 4 1 97.89 6.25 1 -2 4 1 54.40 5.87 1 -1 4 1 329.01 8.85 1 0 4 1 453.27 10.12 1 1 4 1 823.17 12.29 1 2 4 1 566.96 10.09 1 3 4 1 58.33 5.27 1 4 4 1 22.31 4.68 1 5 4 1 187.83 6.60 1 6 4 1 753.03 9.88 1 7 4 1 808.76 10.29 1 8 4 1 129.55 6.72 1 9 4 1 123.88 6.13 1 10 4 1 14.75 8.06 1 11 4 1 41.24 9.21 1 12 4 1 4.79 9.65 1 -12 5 1 23.81 9.23 1 -11 5 1 372.63 9.98 1 -10 5 1 537.23 9.66 1 -9 5 1 332.30 8.59 1 -8 5 1 170.94 7.80 1 -7 5 1 494.55 9.61 1 -6 5 1 855.76 10.95 1 -5 5 1 771.00 10.77 1 -4 5 1 7.17 4.03 1 -3 5 1 3742.56 22.92 1 -2 5 1 3905.66 24.10 1 -1 5 1 111.51 6.05 1 0 5 1 18.87 4.74 1 1 5 1 2561.26 19.20 1 2 5 1 7125.12 30.47 1 3 5 1 413.82 8.03 1 4 5 1 1143.10 12.19 1 5 5 1 1009.52 11.34 1 6 5 1 1077.58 12.14 1 7 5 1 380.21 7.73 1 8 5 1 134.18 6.55 1 9 5 1 260.55 7.33 1 10 5 1 378.30 9.47 1 11 5 1 24.16 7.93 1 12 5 1 25.49 9.77 1 -12 6 1 38.34 9.98 1 -11 6 1 51.10 8.24 1 -10 6 1 6.42 6.84 1 -9 6 1 13.34 5.87 1 -8 6 1 16.64 6.63 1 -7 6 1 103.86 6.54 1 -6 6 1 14.07 5.37 1 -5 6 1 9.69 3.91 1 -4 6 1 9.17 4.40 1 -3 6 1 558.04 9.51 1 -2 6 1 332.48 8.04 1 -1 6 1 21.69 4.32 1 0 6 1 186.49 6.07 1 1 6 1 1314.49 13.29 1 2 6 1 184.70 6.73 1 3 6 1 31.29 4.68 1 4 6 1 55.61 5.54 1 5 6 1 142.02 7.22 1 6 6 1 0.08 6.48 1 7 6 1 1.65 5.21 1 8 6 1 23.76 6.24 1 9 6 1 9.90 5.88 1 10 6 1 6.95 7.72 1 11 6 1 50.10 7.55 1 -12 7 1 32.14 11.24 1 -11 7 1 85.30 8.70 1 -10 7 1 481.45 11.51 1 -9 7 1 250.52 8.15 1 -8 7 1 65.50 6.96 1 -7 7 1 623.81 10.03 1 -6 7 1 1868.70 14.84 1 -5 7 1 123.86 6.38 1 -4 7 1 60.97 5.04 1 -3 7 1 828.24 10.58 1 -2 7 1 1260.08 12.72 1 -1 7 1 731.93 10.14 1 0 7 1 336.29 7.62 1 1 7 1 929.77 11.03 1 2 7 1 2512.30 17.00 1 3 7 1 1196.65 11.97 1 4 7 1 358.31 7.53 1 5 7 1 2455.50 15.88 1 6 7 1 1484.62 13.12 1 7 7 1 60.19 5.28 1 8 7 1 2.13 6.05 1 9 7 1 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24.01 7.84 1 -8 10 1 113.16 8.17 1 -7 10 1 176.55 7.48 1 -6 10 1 9.94 6.55 1 -5 10 1 198.32 7.24 1 -4 10 1 32.84 5.25 1 -3 10 1 250.61 7.63 1 -2 10 1 298.00 8.11 1 -1 10 1 240.21 7.19 1 0 10 1 34.04 6.03 1 1 10 1 201.28 6.51 1 2 10 1 454.60 8.58 1 3 10 1 188.57 6.51 1 4 10 1 77.98 5.78 1 5 10 1 628.85 9.43 1 6 10 1 32.16 5.36 1 7 10 1 97.18 8.42 1 8 10 1 5.35 7.55 1 9 10 1 14.13 8.50 1 -9 11 1 42.24 10.35 1 -8 11 1 63.03 8.07 1 -7 11 1 200.15 9.03 1 -6 11 1 419.44 8.67 1 -5 11 1 269.79 7.53 1 -4 11 1 362.31 8.51 1 -3 11 1 1079.83 10.99 1 -2 11 1 356.49 7.69 1 -1 11 1 191.84 6.77 1 0 11 1 103.85 6.25 1 1 11 1 285.19 7.48 1 2 11 1 1701.61 13.70 1 3 11 1 587.04 9.00 1 4 11 1 137.10 6.50 1 5 11 1 220.25 7.26 1 6 11 1 312.24 8.69 1 7 11 1 201.55 8.83 1 8 11 1 59.31 7.11 1 9 11 1 25.47 8.74 1 -9 12 1 10.40 8.26 1 -8 12 1 14.92 8.32 1 -7 12 1 44.07 8.34 1 -6 12 1 27.13 7.22 1 -5 12 1 18.68 8.33 1 -4 12 1 49.02 6.31 1 -3 12 1 41.64 6.28 1 -2 12 1 137.66 6.85 1 -1 12 1 80.44 6.42 1 0 12 1 29.06 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66.66 14.88 -2 -7 1 8 66.66 14.88 1 -3 -1 8 185.81 12.87 -2 -2 1 8 185.81 12.87 1 -4 -1 8 68.12 8.82 -2 -1 1 8 68.12 8.82 1 -5 -1 8 139.57 9.04 -2 0 1 8 139.57 9.04 1 -6 -1 8 54.67 9.17 -2 1 1 8 54.67 9.17 1 -7 -1 8 21.98 8.84 -2 2 1 8 21.98 8.84 1 -8 -1 8 134.16 9.59 -2 3 1 8 134.16 9.59 1 -9 -1 8 9.97 8.63 -2 4 1 8 9.97 8.63 1 -10 -1 8 115.18 11.76 -2 5 1 8 115.18 11.76 1 5 -2 8 48.60 14.72 -2 -10 2 8 48.60 14.72 1 4 -2 8 139.07 13.92 -2 -9 2 8 139.07 13.92 1 3 -2 8 315.67 15.77 -2 -8 2 8 315.67 15.77 1 2 -2 8 125.74 15.03 -2 -7 2 8 125.74 15.03 1 1 -2 8 218.92 19.41 -2 -6 2 8 218.92 19.41 1 -3 -2 8 193.61 12.36 -2 -2 2 8 193.61 12.36 1 -4 -2 8 241.37 10.60 -2 -1 2 8 241.37 10.60 1 -5 -2 8 839.18 15.87 -2 0 2 8 839.18 15.87 1 -6 -2 8 367.26 12.14 -2 1 2 8 367.26 12.14 1 -7 -2 8 67.70 8.75 -2 2 2 8 67.70 8.75 1 -8 -2 8 231.85 11.15 -2 3 2 8 231.85 11.15 1 -9 -2 8 256.69 10.95 -2 4 2 8 256.69 10.95 1 -10 -2 8 102.89 11.66 -2 5 2 8 102.89 11.66 1 5 -3 8 20.67 13.57 -2 -10 3 8 20.67 13.57 1 4 -3 8 23.45 12.85 -2 -9 3 8 23.45 12.85 1 3 -3 8 6.73 12.45 -2 -8 3 8 6.73 12.45 1 2 -3 8 61.49 12.84 -2 -7 3 8 61.49 12.84 1 1 -3 8 62.50 15.64 -2 -6 3 8 62.50 15.64 1 -2 -3 8 210.89 15.73 -2 -3 3 8 210.89 15.73 1 -3 -3 8 153.39 10.77 -2 -2 3 8 153.39 10.77 1 -4 -3 8 28.38 9.91 -2 -1 3 8 28.38 9.91 1 -5 -3 8 48.42 9.40 -2 0 3 8 48.42 9.40 1 -6 -3 8 51.95 9.08 -2 1 3 8 51.95 9.08 1 -7 -3 8 136.81 9.94 -2 2 3 8 136.81 9.94 1 -8 -3 8 11.08 9.21 -2 3 3 8 11.08 9.21 1 -9 -3 8 37.09 9.08 -2 4 3 8 37.09 9.08 1 -10 -3 8 25.10 10.97 -2 5 3 8 25.10 10.97 1 4 -4 8 163.63 14.29 -2 -9 4 8 163.63 14.29 1 3 -4 8 79.66 13.06 -2 -8 4 8 79.66 13.06 1 2 -4 8 172.50 14.21 -2 -7 4 8 172.50 14.21 1 1 -4 8 207.33 16.81 -2 -6 4 8 207.33 16.81 1 0 -4 8 397.01 20.93 -2 -5 4 8 397.01 20.93 1 -2 -4 8 301.83 19.75 -2 -3 4 8 301.83 19.75 1 -3 -4 8 139.54 11.99 -2 -2 4 8 139.54 11.99 1 -4 -4 8 261.70 11.95 -2 -1 4 8 261.70 11.95 1 -5 -4 8 515.33 12.99 -2 0 4 8 515.33 12.99 1 -6 -4 8 316.17 11.99 -2 1 4 8 316.17 11.99 1 -7 -4 8 118.00 10.13 -2 2 4 8 118.00 10.13 1 -8 -4 8 59.45 9.05 -2 3 4 8 59.45 9.05 1 -9 -4 8 282.67 13.36 -2 4 4 8 282.67 13.36 1 4 -5 8 28.43 12.94 -2 -9 5 8 28.43 12.94 1 3 -5 8 40.19 13.24 -2 -8 5 8 40.19 13.24 1 2 -5 8 65.31 12.64 -2 -7 5 8 65.31 12.64 1 1 -5 8 32.69 13.49 -2 -6 5 8 32.69 13.49 1 0 -5 8 230.16 18.45 -2 -5 5 8 230.16 18.45 1 -1 -5 8 90.15 13.93 -2 -4 5 8 90.15 13.93 1 -2 -5 8 119.61 12.47 -2 -3 5 8 119.61 12.47 1 -3 -5 8 70.04 10.22 -2 -2 5 8 70.04 10.22 1 -4 -5 8 91.62 10.33 -2 -1 5 8 91.62 10.33 1 -5 -5 8 141.00 10.36 -2 0 5 8 141.00 10.36 1 -6 -5 8 67.96 9.90 -2 1 5 8 67.96 9.90 1 -7 -5 8 30.30 8.16 -2 2 5 8 30.30 8.16 1 -8 -5 8 80.55 10.12 -2 3 5 8 80.55 10.12 1 -9 -5 8 12.03 9.37 -2 4 5 8 12.03 9.37 1 3 -6 8 130.21 14.26 -2 -8 6 8 130.21 14.26 1 2 -6 8 404.04 15.90 -2 -7 6 8 404.04 15.90 1 1 -6 8 596.43 23.06 -2 -6 6 8 596.43 23.06 1 0 -6 8 440.96 18.24 -2 -5 6 8 440.96 18.24 1 -1 -6 8 63.34 13.68 -2 -4 6 8 63.34 13.68 1 -2 -6 8 223.89 13.64 -2 -3 6 8 223.89 13.64 1 -3 -6 8 434.34 13.87 -2 -2 6 8 434.34 13.87 1 -4 -6 8 80.26 10.09 -2 -1 6 8 80.26 10.09 1 -5 -6 8 247.07 11.55 -2 0 6 8 247.07 11.55 1 -6 -6 8 324.94 12.30 -2 1 6 8 324.94 12.30 1 -7 -6 8 754.57 15.35 -2 2 6 8 754.57 15.35 1 -8 -6 8 261.51 11.96 -2 3 6 8 261.51 11.96 1 3 -7 8 34.43 13.35 -2 -8 7 8 34.43 13.35 1 2 -7 8 80.34 16.61 -2 -7 7 8 80.34 16.61 1 1 -7 8 134.32 14.23 -2 -6 7 8 134.32 14.23 1 0 -7 8 7.60 13.19 -2 -5 7 8 7.60 13.19 1 -1 -7 8 34.43 11.80 -2 -4 7 8 34.43 11.80 1 -2 -7 8 13.62 9.82 -2 -3 7 8 13.62 9.82 1 -3 -7 8 6.62 9.87 -2 -2 7 8 6.62 9.87 1 -4 -7 8 73.31 10.11 -2 -1 7 8 73.31 10.11 1 -5 -7 8 14.03 9.66 -2 0 7 8 14.03 9.66 1 -6 -7 8 116.72 10.42 -2 1 7 8 116.72 10.42 1 -7 -7 8 142.18 11.88 -2 2 7 8 142.18 11.88 1 -8 -7 8 51.50 12.42 -2 3 7 8 51.50 12.42 1 2 -8 8 45.35 14.10 -2 -7 8 8 45.35 14.10 1 1 -8 8 66.77 16.33 -2 -6 8 8 66.77 16.33 1 0 -8 8 181.18 13.87 -2 -5 8 8 181.18 13.87 1 -1 -8 8 187.99 12.41 -2 -4 8 8 187.99 12.41 1 -2 -8 8 162.15 11.36 -2 -3 8 8 162.15 11.36 1 -3 -8 8 119.25 10.42 -2 -2 8 8 119.25 10.42 1 -4 -8 8 128.10 10.99 -2 -1 8 8 128.10 10.99 1 -5 -8 8 260.19 12.82 -2 0 8 8 260.19 12.82 1 -6 -8 8 66.83 11.96 -2 1 8 8 66.83 11.96 1 -7 -8 8 16.84 10.01 -2 2 8 8 16.84 10.01 1 0 -9 8 10.00 12.74 -2 -5 9 8 10.00 12.74 1 -1 -9 8 12.48 11.44 -2 -4 9 8 12.48 11.44 1 -2 -9 8 12.94 11.84 -2 -3 9 8 12.94 11.84 1 -3 -9 8 7.80 11.35 -2 -2 9 8 7.80 11.35 1 -4 -9 8 8.84 11.41 -2 -1 9 8 8.84 11.41 1 -5 -9 8 8.59 10.42 -2 0 9 8 8.59 10.42 1 -8 0 9 -0.20 23.54 1 -1 0 9 1.04 10.14 1 0 0 9 -2.50 8.48 1 1 0 9 -2.68 8.71 1 2 0 9 0.66 11.49 1 3 0 9 4.58 9.77 1 -8 1 9 199.52 27.37 1 -2 1 9 137.05 17.85 1 -1 1 9 238.17 14.01 1 0 1 9 199.12 11.83 1 1 1 9 18.37 9.24 1 2 1 9 -0.17 11.20 1 3 1 9 80.91 12.83 1 -8 2 9 0.80 21.66 1 -2 2 9 0.59 14.83 1 -1 2 9 51.64 11.00 1 0 2 9 21.40 9.12 1 1 2 9 173.97 11.05 1 2 2 9 11.63 11.05 1 -8 3 9 1.26 19.43 1 -2 3 9 381.31 18.32 1 -1 3 9 127.98 12.17 1 0 3 9 0.44 9.56 1 1 3 9 146.77 13.03 1 2 3 9 554.88 15.67 1 -7 4 9 44.40 20.83 1 -3 4 9 179.70 18.72 1 -2 4 9 3.10 11.85 1 -1 4 9 162.91 12.75 1 0 4 9 14.28 9.28 1 1 4 9 4.10 11.00 1 2 4 9 2.01 11.42 1 -7 5 9 71.47 16.55 1 -6 5 9 120.85 27.63 1 -3 5 9 20.36 12.01 1 -2 5 9 9.09 11.29 1 -1 5 9 21.93 11.71 1 0 5 9 418.26 15.18 1 1 5 9 243.02 13.40 1 -5 6 9 0.46 24.11 1 -4 6 9 3.36 17.24 1 -3 6 9 27.03 15.45 1 -2 6 9 3.44 13.07 1 -1 6 9 3.63 13.37 1 0 6 9 1.77 11.68 1 -4 7 9 197.75 21.40 1 -3 7 9 47.64 15.34 1 -2 7 9 1.65 11.86 1 ; _shelx_hkl_checksum 26154 _shelx_res_file ; TITL Co(NCS)2(4-picoline)2(H2O)2 in P2(1)/c CELL 0.71073 10.1901 12.2379 7.6165 90 103.379 90 ZERR 2 0.0006 0.001 0.0009 0 0.01 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Co N O S UNIT 28 36 2 8 4 4 EQIV $1 1-X,-Y,1-Z EQIV $2 1-X,0.5+Y,0.5-Z EQIV $3 2-X,-Y,1-Z L.S. 10 PLAN 3 TEMP -73 HTAB O1 S1_$1 HTAB O1 S1_$2 HTAB C12 S1_$3 CONF HTAB BOND $H fmap 2 53 acta MORE -1 OMIT -2 3 3 OMIT -4 1 3 WGHT 0.108800 EXTI 0.043697 BASF 0.17312 FVAR 1.14032 CO1 3 0.500000 0.000000 0.000000 10.50000 0.02616 0.01646 = 0.02186 0.00247 0.00190 0.00175 N1 4 0.578823 -0.069059 0.253444 11.00000 0.03950 0.02607 = 0.02619 0.00599 -0.00024 -0.00182 C1 1 0.649561 -0.108003 0.378273 11.00000 0.02842 0.01904 = 0.02107 -0.00173 0.00681 -0.00538 S1 6 0.751218 -0.163847 0.555197 11.00000 0.02861 0.03005 = 0.02550 0.00286 -0.00254 -0.00008 O1 5 0.360405 0.096895 0.095173 11.00000 0.04719 0.02609 = 0.03739 0.00311 0.01711 0.01115 H1A 2 0.351075 0.099771 0.217800 11.00000 0.03229 H1B 2 0.332670 0.160617 0.031636 11.00000 0.06148 N11 4 0.651458 0.126901 0.058096 11.00000 0.02592 0.01913 = 0.03143 0.00200 0.00243 0.00222 C11 1 0.778994 0.103640 0.140523 11.00000 0.02735 0.02383 = 0.04295 0.00493 -0.00014 0.00298 AFIX 43 H11 2 0.803034 0.029241 0.164939 11.00000 -1.20000 AFIX 0 C12 1 0.877588 0.182292 0.191991 11.00000 0.02475 0.03301 = 0.04350 0.00374 -0.00113 0.00001 AFIX 43 H12 2 0.966985 0.161295 0.249329 11.00000 -1.20000 AFIX 0 C13 1 0.846155 0.292392 0.159955 11.00000 0.03315 0.02745 = 0.04001 -0.00240 0.01403 -0.00621 C14 1 0.714250 0.316455 0.072096 11.00000 0.03433 0.02004 = 0.04369 0.00221 0.00938 -0.00068 AFIX 43 H14 2 0.687692 0.390105 0.044934 11.00000 -1.20000 AFIX 0 C15 1 0.621302 0.232604 0.024063 11.00000 0.02516 0.02206 = 0.03992 0.00488 0.00551 0.00347 AFIX 43 H15 2 0.531593 0.251015 -0.036086 11.00000 -1.20000 AFIX 0 C16 1 0.950413 0.380123 0.215510 11.00000 0.03858 0.04182 = 0.06536 -0.00277 0.00625 -0.01490 AFIX 137 H16A 2 0.916053 0.449122 0.157288 11.00000 -1.50000 H16B 2 1.032996 0.359451 0.178640 11.00000 -1.50000 H16C 2 0.970268 0.389082 0.346878 11.00000 -1.50000 AFIX 0 HKLF 5 END WGHT 0.1088 0.0000 REM Instructions for potential hydrogen bonds HTAB O1 S1_$1 HTAB O1 S1_$2 HTAB C12 S1_$3 REM Highest difference peak 1.233, deepest hole -0.562, 1-sigma level 0.106 Q1 1 0.5000 0.5000 0.0000 10.50000 0.05 1.23 Q2 1 0.5003 0.0011 0.2114 11.00000 0.05 0.97 Q3 1 0.7476 -0.1659 0.3678 11.00000 0.05 0.61 ; _shelx_res_checksum 28183 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co Co1 0.500000 0.000000 0.000000 0.0221(2) Uani d 1 . . N N1 0.5788(3) -0.0691(2) 0.2534(4) 0.0319(6) Uani d 1 . . C C1 0.6496(3) -0.1080(2) 0.3783(4) 0.0227(6) Uani d 1 . . S S1 0.75122(7) -0.16385(6) 0.55520(11) 0.0295(2) Uani d 1 . . O O1 0.3604(2) 0.09689(18) 0.0952(4) 0.0357(5) Uani d 1 . . H H1A 0.351(4) 0.100(3) 0.218(6) 0.032(10) Uiso d 1 . . H H1B 0.333(5) 0.161(4) 0.032(7) 0.061(14) Uiso d 1 . . N N11 0.6515(2) 0.12690(18) 0.0581(4) 0.0262(5) Uani d 1 . . C C11 0.7790(3) 0.1036(2) 0.1405(5) 0.0327(7) Uani d 1 . . H H11 0.803034 0.029241 0.164939 0.039 Uiso calc 1 . . C C12 0.8776(3) 0.1823(3) 0.1920(5) 0.0352(7) Uani d 1 . . H H12 0.966985 0.161295 0.249329 0.042 Uiso calc 1 . . C C13 0.8462(3) 0.2924(2) 0.1600(5) 0.0326(7) Uani d 1 . . C C14 0.7142(3) 0.3165(2) 0.0721(5) 0.0326(7) Uani d 1 . . H H14 0.687692 0.390105 0.044934 0.039 Uiso calc 1 . . C C15 0.6213(3) 0.2326(2) 0.0241(5) 0.0294(6) Uani d 1 . . H H15 0.531593 0.251015 -0.036086 0.035 Uiso calc 1 . . C C16 0.9504(4) 0.3801(3) 0.2155(7) 0.0495(10) Uani d 1 . . H H16A 0.916053 0.449122 0.157288 0.074 Uiso calc 1 . . H H16B 1.032996 0.359451 0.178640 0.074 Uiso calc 1 . . H H16C 0.970268 0.389082 0.346878 0.074 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 0.0262(3) 0.0165(3) 0.0219(3) 0.00175(17) 0.0019(2) 0.00247(18) N1 0.0395(13) 0.0261(11) 0.0262(13) -0.0018(10) -0.0002(11) 0.0060(10) C1 0.0284(12) 0.0190(11) 0.0211(13) -0.0054(9) 0.0068(10) -0.0017(10) S1 0.0286(4) 0.0301(4) 0.0255(4) -0.0001(3) -0.0025(3) 0.0029(3) O1 0.0472(13) 0.0261(10) 0.0374(14) 0.0112(9) 0.0171(11) 0.0031(9) N11 0.0259(11) 0.0191(10) 0.0314(13) 0.0022(8) 0.0024(10) 0.0020(9) C11 0.0273(14) 0.0238(13) 0.0430(19) 0.0030(11) -0.0001(13) 0.0049(12) C12 0.0247(13) 0.0330(15) 0.0435(19) 0.0000(12) -0.0011(12) 0.0037(14) C13 0.0332(15) 0.0275(14) 0.0400(18) -0.0062(12) 0.0140(13) -0.0024(12) C14 0.0343(14) 0.0200(12) 0.0437(19) -0.0007(11) 0.0094(13) 0.0022(12) C15 0.0252(12) 0.0221(12) 0.0399(17) 0.0035(10) 0.0055(12) 0.0049(12) C16 0.0386(18) 0.0418(19) 0.065(3) -0.0149(15) 0.0063(17) -0.0028(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Co1 N1 . 3_655 180.0 n N1 Co1 O1 3_655 . 86.81(10) y N1 Co1 O1 3_655 3_655 93.19(10) n N1 Co1 O1 . . 93.19(10) y N1 Co1 O1 . 3_655 86.81(10) ? N1 Co1 N11 3_655 3_655 89.88(10) ? N1 Co1 N11 3_655 . 90.12(10) y N1 Co1 N11 . . 89.88(10) y N1 Co1 N11 . 3_655 90.12(10) ? O1 Co1 O1 . 3_655 180.0 n O1 Co1 N11 . 3_655 88.16(9) y O1 Co1 N11 3_655 . 88.16(9) ? O1 Co1 N11 . . 91.84(9) y O1 Co1 N11 3_655 3_655 91.84(9) ? N11 Co1 N11 3_655 . 180.00(9) n C1 N1 Co1 . . 163.9(3) y N1 C1 S1 . . 179.5(3) ? Co1 O1 H1A . . 126(2) ? Co1 O1 H1B . . 116(3) ? H1A O1 H1B . . 113(4) ? C11 N11 Co1 . . 120.91(18) ? C11 N11 C15 . . 116.8(2) ? C15 N11 Co1 . . 122.18(19) ? N11 C11 H11 . . 118.3 ? N11 C11 C12 . . 123.3(3) ? C12 C11 H11 . . 118.3 ? C11 C12 H12 . . 119.9 ? C11 C12 C13 . . 120.1(3) ? C13 C12 H12 . . 119.9 ? C12 C13 C16 . . 121.6(3) ? C14 C13 C12 . . 116.6(3) ? C14 C13 C16 . . 121.9(3) ? C13 C14 H14 . . 120.1 ? C15 C14 C13 . . 119.8(3) ? C15 C14 H14 . . 120.1 ? N11 C15 C14 . . 123.4(3) ? N11 C15 H15 . . 118.3 ? C14 C15 H15 . . 118.3 ? C13 C16 H16A . . 109.5 ? C13 C16 H16B . . 109.5 ? C13 C16 H16C . . 109.5 ? H16A C16 H16B . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 N1 . 2.090(3) y Co1 N1 3_655 2.090(3) ? Co1 O1 3_655 2.105(2) ? Co1 O1 . 2.105(2) y Co1 N11 3_655 2.162(2) ? Co1 N11 . 2.162(2) y N1 C1 . 1.155(4) ? C1 S1 . 1.646(3) ? O1 H1A . 0.96(4) ? O1 H1B . 0.93(5) ? N11 C11 . 1.337(4) ? N11 C15 . 1.341(3) ? C11 H11 . 0.9500 ? C11 C12 . 1.381(4) ? C12 H12 . 0.9500 ? C12 C13 . 1.393(4) ? C13 C14 . 1.387(4) ? C13 C16 . 1.501(4) ? C14 H14 . 0.9500 ? C14 C15 . 1.387(4) ? C15 H15 . 0.9500 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1 H1A S1 3_656 0.96(4) 2.35(4) 3.234(3) 153(3) O1 H1B S1 2_655 0.93(5) 2.35(5) 3.252(2) 164(5) C12 H12 S1 3_756 0.95 2.91 3.833(3) 164 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Co1 N11 C11 C12 . . . . -175.4(3) ? Co1 N11 C15 C14 . . . . 175.0(3) ? N11 C11 C12 C13 . . . . 0.5(6) ? C11 N11 C15 C14 . . . . -0.9(5) ? C11 C12 C13 C14 . . . . -1.4(5) ? C11 C12 C13 C16 . . . . 179.5(4) ? C12 C13 C14 C15 . . . . 1.1(5) ? C13 C14 C15 N11 . . . . 0.1(6) ? C15 N11 C11 C12 . . . . 0.6(5) ? C16 C13 C14 C15 . . . . -179.7(4) ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.827(3) 2 0.173(3)