#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100407.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_2100407 loop_ _publ_author_name 'Friedrich, Alexandra' 'Haussuehl, Eiken' 'Morgenroth, Wolfgang' 'Lieb, Alexandra' 'Winkler, Bj\"orn' 'Knorr, Karsten' 'Schnick, Wolfgang' _publ_section_title ; Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce4[Si4O3+xN7-x]Cl1-xOx, x about 0.2. ; _journal_coeditor_code BK5022 _journal_date_accepted 2006-01-26 _journal_date_recd_electronic 2005-09-10 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 205 _journal_page_last 211 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_structural Ce4[Si4O3.07N6.93]Cl0.93O0.07 _chemical_formula_sum 'Ce4 Cl0.92 N6.92 O3.16 Si4' _chemical_formula_weight 853.05 _chemical_name_systematic ; cerium oxonitridosilicate chloride ; _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M P2(1)3 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00(4) _cell_angle_beta 90.00(4) _cell_angle_gamma 90.00(4) _cell_formula_units_Z 4 _cell_length_a 10.347(4) _cell_length_b 10.347(4) _cell_length_c 10.347(4) _cell_measurement_pressure '3.0 GPa' _cell_measurement_reflns_used 10 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 11.85 _cell_measurement_theta_min 3.7 _cell_volume 1107.8(7) _computing_cell_refinement 'DIF4 (Eichhorn, 1987a)' _computing_data_collection 'DIF4 (Eichhorn, 1987a)' _computing_data_reduction 'REDUCE (Eichhorn, 1987b); AVSORT (Eichhorn, 1978); ABSORB v6.0 (Angel, 2004)' _computing_molecular_graphics 'ATOMS (Dowty, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 'NaJ point detector' _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'HUBER diffractometer D3, HASYLAB/DESY' _diffrn_measurement_method 'omega scan, continuous, fixed-phi method' _diffrn_radiation_monochromator 'Si(111) double crystal' _diffrn_radiation_source 'synchrotron HASYLAB/DESY' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.45000 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0311 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1712 _diffrn_reflns_theta_full 13.96 _diffrn_reflns_theta_max 13.96 _diffrn_reflns_theta_min 1.76 _diffrn_standards_interval_time '50 min' _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 4.482 _exptl_absorpt_correction_T_max 0.482 _exptl_absorpt_correction_T_min 0.360 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_process_details ; Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.469 0.597 thickness of diamond anvil 1: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0334 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0334 mm-1 No gasket shadowing corrections were made ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 5.115 _exptl_crystal_density_method 'not measured' _exptl_crystal_description ; platelike, crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) 0.082426 0.000000 0.127750 0.092000 0.040000 0.119000 0.071655 0.000000 0.132699 0.090000 0.000000 0.102000 0.098116 0.037494 0.096715 0.085334 0.000000 0.056894 0.093706 0.034644 0.060450 0.096619 0.038697 0.079564 0.048000 0.000000 0.014000 0.055975 0.039065 0.016326 -0.010984 0.000000 -0.003204 -0.006257 0.017214 -0.001825 0.045901 0.042720 0.013388 -0.023931 0.000000 0.018882 -0.015251 0.024601 0.017570 0.006709 0.000000 0.144507 0.037000 0.060000 0.124000 0.012334 0.060000 0.077570 0.052282 0.060000 0.121222 0.054000 0.060000 0.088000 0.032569 0.060000 0.053963 0.010000 0.060000 0.068000 0.019084 0.042390 0.131660 ; _exptl_crystal_F_000 1510 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.896 _refine_diff_density_min -0.864 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(12) _refine_ls_extinction_coef 0.0067(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_reflns 476 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0242 _refine_ls_R_factor_gt 0.0240 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+16.0830P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0627 _refine_ls_wR_factor_ref 0.0628 _reflns_number_gt 471 _reflns_number_total 476 _reflns_threshold_expression >2sigma(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'z, x, y' 'y, z, x' 'x+1/2, -y+1/2, -z' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+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_refinement_flags _atom_site_occupancy Ce Ce1 0.81415(6) 0.69428(6) 0.04216(6) 0.0073(3) Uiso d . 1 Ce Ce2 0.0373(17) 0.0373(17) 0.0373(17) 0.0074(4) Uiso d SP 0.038(2) Ce Ce3 0.10523(7) 0.10523(7) 0.10523(7) 0.0074(4) Uiso d SP 0.962(2) Si Si1 0.0776(3) 0.7472(3) 0.1965(3) 0.0040(7) Uiso d . 1 Si Si2 0.4271(3) 0.4271(3) 0.4271(3) 0.0035(11) Uiso d S 1 O O1 0.3364(7) 0.3364(7) 0.3364(7) 0.006(3) Uiso d S 1 Cl Cl2 0.9284(3) 0.9284(3) 0.9284(3) 0.0113(13) Uiso d SP 0.922(11) O O2 0.9284(3) 0.9284(3) 0.9284(3) 0.0113(13) Uiso d SP 0.078(11) O O3 0.9261(8) 0.7911(9) 0.2353(8) 0.010(2) Uiso d P 0.693(4) N N3 0.9261(8) 0.7911(9) 0.2353(8) 0.010(2) Uiso d P 0.307(4) N N1 0.1282(10) 0.6533(10) 0.3258(9) 0.009(2) Uiso d . 1 N N2 0.0584(9) 0.6345(9) 0.0782(9) 0.010(2) Uiso d . 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ce Ce -0.9381 1.1779 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0330 0.0274 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0027 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.0664 0.0632 '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 N3 Ce1 O3 7_566 7_566 0.0(6) N3 Ce1 O1 7_566 3_655 73.5(3) O3 Ce1 O1 7_566 3_655 73.5(3) N3 Ce1 O3 7_566 . 77.4(4) O3 Ce1 O3 7_566 . 77.4(4) O1 Ce1 O3 3_655 . 69.6(3) N3 Ce1 N2 7_566 9_655 113.3(3) O3 Ce1 N2 7_566 9_655 113.3(3) O1 Ce1 N2 3_655 9_655 163.5(3) O3 Ce1 N2 . 9_655 125.8(3) N3 Ce1 N1 7_566 9_655 104.3(3) O3 Ce1 N1 7_566 9_655 104.3(3) O1 Ce1 N1 3_655 9_655 101.6(3) O3 Ce1 N1 . 9_655 170.4(3) N2 Ce1 N1 9_655 9_655 62.5(3) N3 Ce1 N2 7_566 1_655 96.2(3) O3 Ce1 N2 7_566 1_655 96.2(3) O1 Ce1 N2 3_655 1_655 132.1(3) O3 Ce1 N2 . 1_655 62.5(3) N2 Ce1 N2 9_655 1_655 63.5(4) N1 Ce1 N2 9_655 1_655 126.1(3) N3 Ce1 O2 7_566 1_554 153.8(2) O3 Ce1 O2 7_566 1_554 153.8(2) O1 Ce1 O2 3_655 1_554 88.11(14) O3 Ce1 O2 . 1_554 78.8(2) N2 Ce1 O2 9_655 1_554 89.5(2) N1 Ce1 O2 9_655 1_554 97.5(2) N2 Ce1 O2 1_655 1_554 82.2(2) N3 Ce1 Cl2 7_566 1_554 153.8(2) O3 Ce1 Cl2 7_566 1_554 153.8(2) O1 Ce1 Cl2 3_655 1_554 88.11(14) O3 Ce1 Cl2 . 1_554 78.8(2) N2 Ce1 Cl2 9_655 1_554 89.5(2) N1 Ce1 Cl2 9_655 1_554 97.5(2) N2 Ce1 Cl2 1_655 1_554 82.2(2) O2 Ce1 Cl2 1_554 1_554 0.00(4) N3 Ce1 Si2 7_566 2_664 111.6(2) O3 Ce1 Si2 7_566 2_664 111.6(2) O1 Ce1 Si2 3_655 2_664 161.62(11) O3 Ce1 Si2 . 2_664 93.82(19) N2 Ce1 Si2 9_655 2_664 32.0(2) N1 Ce1 Si2 9_655 2_664 94.2(2) N2 Ce1 Si2 1_655 2_664 32.1(2) O2 Ce1 Si2 1_554 2_664 80.64(8) Cl2 Ce1 Si2 1_554 2_664 80.64(8) N3 Ce1 Si1 7_566 1_655 91.2(2) O3 Ce1 Si1 7_566 1_655 91.2(2) O1 Ce1 Si1 3_655 1_655 100.38(19) O3 Ce1 Si1 . 1_655 31.3(2) N2 Ce1 Si1 9_655 1_655 94.6(2) N1 Ce1 Si1 9_655 1_655 155.9(2) N2 Ce1 Si1 1_655 1_655 32.0(2) O2 Ce1 Si1 1_554 1_655 73.55(9) Cl2 Ce1 Si1 1_554 1_655 73.55(9) Si2 Ce1 Si1 2_664 1_655 62.56(6) Ce3 Ce2 O2 . 1_444 180.0(11) Ce3 Ce2 Cl2 . 1_444 180.0(11) O2 Ce2 Cl2 1_444 1_444 0.0(4) Ce3 Ce2 N1 . 11_455 78.0(7) O2 Ce2 N1 1_444 11_455 102.0(7) Cl2 Ce2 N1 1_444 11_455 102.0(7) Ce3 Ce2 N1 . 8_554 78.0(7) O2 Ce2 N1 1_444 8_554 102.0(7) Cl2 Ce2 N1 1_444 8_554 102.0(7) N1 Ce2 N1 11_455 8_554 115.8(5) Ce3 Ce2 N1 . 3_545 78.0(7) O2 Ce2 N1 1_444 3_545 102.0(7) Cl2 Ce2 N1 1_444 3_545 102.0(7) N1 Ce2 N1 11_455 3_545 115.8(5) N1 Ce2 N1 8_554 3_545 115.8(5) Ce3 Ce2 Si1 . 1_545 99.0(5) O2 Ce2 Si1 1_444 1_545 81.0(5) Cl2 Ce2 Si1 1_444 1_545 81.0(5) N1 Ce2 Si1 11_455 1_545 139.0(2) N1 Ce2 Si1 8_554 1_545 27.8(3) N1 Ce2 Si1 3_545 1_545 103.2(2) Ce3 Ce2 Si1 . 5_455 99.0(5) O2 Ce2 Si1 1_444 5_455 81.0(5) Cl2 Ce2 Si1 1_444 5_455 81.0(5) N1 Ce2 Si1 11_455 5_455 103.2(2) N1 Ce2 Si1 8_554 5_455 139.0(2) N1 Ce2 Si1 3_545 5_455 27.8(3) Si1 Ce2 Si1 1_545 5_455 117.6(3) Ce3 Ce2 Si1 . 4_554 99.0(5) O2 Ce2 Si1 1_444 4_554 81.0(5) Cl2 Ce2 Si1 1_444 4_554 81.0(5) N1 Ce2 Si1 11_455 4_554 27.8(3) N1 Ce2 Si1 8_554 4_554 103.2(2) N1 Ce2 Si1 3_545 4_554 139.0(2) Si1 Ce2 Si1 1_545 4_554 117.6(3) Si1 Ce2 Si1 5_455 4_554 117.6(3) Ce3 Ce2 Ce1 . 12_554 93.1(4) O2 Ce2 Ce1 1_444 12_554 86.9(4) Cl2 Ce2 Ce1 1_444 12_554 86.9(4) N1 Ce2 Ce1 11_455 12_554 157.8(5) N1 Ce2 Ce1 8_554 12_554 81.4(2) N1 Ce2 Ce1 3_545 12_554 42.0(2) Si1 Ce2 Ce1 1_545 12_554 62.03(8) Si1 Ce2 Ce1 5_455 12_554 57.78(7) Si1 Ce2 Ce1 4_554 12_554 167.7(9) Ce3 Ce2 Ce1 . 6_455 93.1(4) O2 Ce2 Ce1 1_444 6_455 86.9(4) Cl2 Ce2 Ce1 1_444 6_455 86.9(4) N1 Ce2 Ce1 11_455 6_455 81.4(2) N1 Ce2 Ce1 8_554 6_455 42.0(2) N1 Ce2 Ce1 3_545 6_455 157.8(5) Si1 Ce2 Ce1 1_545 6_455 57.78(7) Si1 Ce2 Ce1 5_455 6_455 167.7(9) Si1 Ce2 Ce1 4_554 6_455 62.03(8) Ce1 Ce2 Ce1 12_554 6_455 119.72(8) Ce3 Ce2 Ce1 . 9_545 93.1(4) O2 Ce2 Ce1 1_444 9_545 86.9(4) Cl2 Ce2 Ce1 1_444 9_545 86.9(4) N1 Ce2 Ce1 11_455 9_545 42.0(2) N1 Ce2 Ce1 8_554 9_545 157.8(5) N1 Ce2 Ce1 3_545 9_545 81.4(2) Si1 Ce2 Ce1 1_545 9_545 167.7(9) Si1 Ce2 Ce1 5_455 9_545 62.03(8) Si1 Ce2 Ce1 4_554 9_545 57.78(7) Ce1 Ce2 Ce1 12_554 9_545 119.72(8) Ce1 Ce2 Ce1 6_455 9_545 119.72(8) Ce2 Ce3 N3 . 11_456 137.24(18) Ce2 Ce3 N3 . 8_564 137.24(18) N3 Ce3 N3 11_456 8_564 72.0(3) Ce2 Ce3 N3 . 3_645 137.24(18) N3 Ce3 N3 11_456 3_645 72.0(3) N3 Ce3 N3 8_564 3_645 72.0(3) Ce2 Ce3 O3 . 11_456 137.24(18) N3 Ce3 O3 11_456 11_456 0.0(5) N3 Ce3 O3 8_564 11_456 72.0(3) N3 Ce3 O3 3_645 11_456 72.0(3) Ce2 Ce3 O3 . 8_564 137.24(18) N3 Ce3 O3 11_456 8_564 72.0(3) N3 Ce3 O3 8_564 8_564 0.0(5) N3 Ce3 O3 3_645 8_564 72.0(3) O3 Ce3 O3 11_456 8_564 72.0(3) Ce2 Ce3 O3 . 3_645 137.24(18) N3 Ce3 O3 11_456 3_645 72.0(3) N3 Ce3 O3 8_564 3_645 72.0(3) N3 Ce3 O3 3_645 3_645 0.0(5) O3 Ce3 O3 11_456 3_645 72.0(3) O3 Ce3 O3 8_564 3_645 72.0(3) Ce2 Ce3 N1 . 11_455 74.3(2) N3 Ce3 N1 11_456 11_455 63.6(3) N3 Ce3 N1 8_564 11_455 128.2(3) N3 Ce3 N1 3_645 11_455 115.0(3) O3 Ce3 N1 11_456 11_455 63.6(3) O3 Ce3 N1 8_564 11_455 128.2(3) O3 Ce3 N1 3_645 11_455 115.0(3) Ce2 Ce3 N1 . 8_554 74.3(2) N3 Ce3 N1 11_456 8_554 115.0(3) N3 Ce3 N1 8_564 8_554 63.6(3) N3 Ce3 N1 3_645 8_554 128.2(3) O3 Ce3 N1 11_456 8_554 115.0(3) O3 Ce3 N1 8_564 8_554 63.6(3) O3 Ce3 N1 3_645 8_554 128.2(3) N1 Ce3 N1 11_455 8_554 112.96(19) Ce2 Ce3 N1 . 3_545 74.3(2) N3 Ce3 N1 11_456 3_545 128.2(3) N3 Ce3 N1 8_564 3_545 115.0(3) N3 Ce3 N1 3_645 3_545 63.6(3) O3 Ce3 N1 11_456 3_545 128.2(3) O3 Ce3 N1 8_564 3_545 115.0(3) O3 Ce3 N1 3_645 3_545 63.6(3) N1 Ce3 N1 11_455 3_545 112.96(19) N1 Ce3 N1 8_554 3_545 112.96(19) Ce2 Ce3 Si1 . 3_545 107.35(6) N3 Ce3 Si1 11_456 3_545 103.5(2) N3 Ce3 Si1 8_564 3_545 87.5(2) N3 Ce3 Si1 3_645 3_545 32.11(19) O3 Ce3 Si1 11_456 3_545 103.5(2) O3 Ce3 Si1 8_564 3_545 87.5(2) O3 Ce3 Si1 3_645 3_545 32.11(19) N1 Ce3 Si1 11_455 3_545 126.8(2) N1 Ce3 Si1 8_554 3_545 118.6(2) N1 Ce3 Si1 3_545 3_545 33.3(2) Ce2 Ce3 Si1 . 8_554 107.35(6) N3 Ce3 Si1 11_456 8_554 87.5(2) N3 Ce3 Si1 8_564 8_554 32.11(19) N3 Ce3 Si1 3_645 8_554 103.49(19) O3 Ce3 Si1 11_456 8_554 87.5(2) O3 Ce3 Si1 8_564 8_554 32.11(19) O3 Ce3 Si1 3_645 8_554 103.49(19) N1 Ce3 Si1 11_455 8_554 118.6(2) N1 Ce3 Si1 8_554 8_554 33.3(2) N1 Ce3 Si1 3_545 8_554 126.8(2) Si1 Ce3 Si1 3_545 8_554 111.51(5) N1 Si1 N3 8_564 1_455 114.1(5) N1 Si1 O3 8_564 1_455 114.1(5) N3 Si1 O3 1_455 1_455 0.0(2) N1 Si1 N2 8_564 . 113.7(5) N3 Si1 N2 1_455 . 104.4(5) O3 Si1 N2 1_455 . 104.4(5) N1 Si1 N1 8_564 . 116.9(6) N3 Si1 N1 1_455 . 104.4(5) O3 Si1 N1 1_455 . 104.4(5) N2 Si1 N1 . . 101.9(5) N1 Si1 Ce3 8_564 3 151.8(4) N3 Si1 Ce3 1_455 3 53.9(3) O3 Si1 Ce3 1_455 3 53.9(3) N2 Si1 Ce3 . 3 94.5(3) N1 Si1 Ce3 . 3 54.4(3) N1 Si1 Ce1 8_564 1_455 120.1(4) N3 Si1 Ce1 1_455 1_455 51.1(3) O3 Si1 Ce1 1_455 1_455 51.1(3) N2 Si1 Ce1 . 1_455 55.0(3) N1 Si1 Ce1 . 1_455 123.0(3) Ce3 Si1 Ce1 3 1_455 74.60(7) N1 Si1 Ce1 8_564 11_456 118.5(4) N3 Si1 Ce1 1_455 11_456 127.4(3) O3 Si1 Ce1 1_455 11_456 127.4(3) N2 Si1 Ce1 . 11_456 52.0(3) N1 Si1 Ce1 . 11_456 52.7(3) Ce3 Si1 Ce1 3 11_456 79.32(7) Ce1 Si1 Ce1 1_455 11_456 98.20(9) N1 Si1 Ce2 8_564 1_565 44.1(5) N3 Si1 Ce2 1_455 1_565 76.5(3) O3 Si1 Ce2 1_455 1_565 76.5(3) N2 Si1 Ce2 . 1_565 103.8(5) N1 Si1 Ce2 . 1_565 153.2(6) Ce3 Si1 Ce2 3 1_565 130.05(13) Ce1 Si1 Ce2 1_455 1_565 78.9(5) Ce1 Si1 Ce2 11_456 1_565 146.7(2) O1 Si2 N2 . 10_655 111.5(4) O1 Si2 N2 . 7_556 111.5(4) N2 Si2 N2 10_655 7_556 107.4(4) O1 Si2 N2 . 2_565 111.5(4) N2 Si2 N2 10_655 2_565 107.4(4) N2 Si2 N2 7_556 2_565 107.4(4) O1 Si2 Ce1 . 2_665 118.24(8) N2 Si2 Ce1 10_655 2_665 130.2(4) N2 Si2 Ce1 7_556 2_665 53.2(3) N2 Si2 Ce1 2_565 2_665 55.5(3) O1 Si2 Ce1 . 7_566 118.24(8) N2 Si2 Ce1 10_655 7_566 53.2(3) N2 Si2 Ce1 7_556 7_566 55.5(3) N2 Si2 Ce1 2_565 7_566 130.2(4) Ce1 Si2 Ce1 2_665 7_566 99.45(10) O1 Si2 Ce1 . 10_656 118.24(8) N2 Si2 Ce1 10_655 10_656 55.5(3) N2 Si2 Ce1 7_556 10_656 130.2(4) N2 Si2 Ce1 2_565 10_656 53.2(3) Ce1 Si2 Ce1 2_665 10_656 99.45(10) Ce1 Si2 Ce1 7_566 10_656 99.45(10) O1 Si2 Ce1 . 8_564 40.52(6) N2 Si2 Ce1 10_655 8_564 139.1(4) N2 Si2 Ce1 7_556 8_564 73.7(3) N2 Si2 Ce1 2_565 8_564 111.1(3) Ce1 Si2 Ce1 2_665 8_564 84.22(4) Ce1 Si2 Ce1 7_566 8_564 107.18(4) Ce1 Si2 Ce1 10_656 8_564 152.18(10) O1 Si2 Ce1 . 11_456 40.52(6) N2 Si2 Ce1 10_655 11_456 73.7(3) N2 Si2 Ce1 7_556 11_456 111.1(3) N2 Si2 Ce1 2_565 11_456 139.1(4) Ce1 Si2 Ce1 2_665 11_456 152.18(10) Ce1 Si2 Ce1 7_566 11_456 84.22(4) Ce1 Si2 Ce1 10_656 11_456 107.18(4) Ce1 Si2 Ce1 8_564 11_456 68.48(9) O1 Si2 Ce1 . 3_645 40.52(6) N2 Si2 Ce1 10_655 3_645 111.1(3) N2 Si2 Ce1 7_556 3_645 139.1(4) N2 Si2 Ce1 2_565 3_645 73.7(3) Ce1 Si2 Ce1 2_665 3_645 107.18(4) Ce1 Si2 Ce1 7_566 3_645 152.18(10) Ce1 Si2 Ce1 10_656 3_645 84.22(4) Ce1 Si2 Ce1 8_564 3_645 68.48(9) Ce1 Si2 Ce1 11_456 3_645 68.48(9) Si2 O1 Ce1 . 11_456 114.3(3) Si2 O1 Ce1 . 3_645 114.3(3) Ce1 O1 Ce1 11_456 3_645 104.2(3) Si2 O1 Ce1 . 8_564 114.3(3) Ce1 O1 Ce1 11_456 8_564 104.2(3) Ce1 O1 Ce1 3_645 8_564 104.2(3) Ce2 Cl2 Ce1 1_666 1_556 118.46(9) Ce2 Cl2 Ce1 1_666 4_655 118.46(9) Ce1 Cl2 Ce1 1_556 4_655 99.17(11) Ce2 Cl2 Ce1 1_666 5_565 118.46(9) Ce1 Cl2 Ce1 1_556 5_565 99.17(11) Ce1 Cl2 Ce1 4_655 5_565 99.17(11) Ce2 Cl2 Ce3 1_666 1_666 0.0(4) Ce1 Cl2 Ce3 1_556 1_666 118.46(9) Ce1 Cl2 Ce3 4_655 1_666 118.46(9) Ce1 Cl2 Ce3 5_565 1_666 118.46(9) Si1 O3 Ce1 1_655 12_664 143.1(5) Si1 O3 Ce1 1_655 . 97.6(4) Ce1 O3 Ce1 12_664 . 109.5(3) Si1 O3 Ce3 1_655 3_655 94.0(4) Ce1 O3 Ce3 12_664 3_655 105.6(3) Ce1 O3 Ce3 . 3_655 98.9(3) Si1 N1 Si1 10_655 . 122.6(6) Si1 N1 Ce2 10_655 3 108.1(7) Si1 N1 Ce2 . 3 119.6(8) Si1 N1 Ce3 10_655 3 127.2(5) Si1 N1 Ce3 . 3 92.3(4) Ce2 N1 Ce3 3 3 27.7(7) Si1 N1 Ce1 10_655 11_456 109.7(5) Si1 N1 Ce1 . 11_456 94.9(4) Ce2 N1 Ce1 3 11_456 97.0(4) Ce3 N1 Ce1 3 11_456 104.7(3) Si2 N2 Si1 2_564 . 155.6(6) Si2 N2 Ce1 2_564 11_456 94.8(4) Si1 N2 Ce1 . 11_456 96.5(4) Si2 N2 Ce1 2_564 1_455 92.4(4) Si1 N2 Ce1 . 1_455 93.0(4) Ce1 N2 Ce1 11_456 1_455 139.2(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ce1 N3 7_566 2.279(9) Ce1 O3 7_566 2.279(9) Ce1 O1 3_655 2.483(6) Ce1 O3 . 2.518(8) Ce1 N2 9_655 2.561(9) Ce1 N1 9_655 2.580(10) Ce1 N2 1_655 2.629(10) Ce1 O2 1_554 2.941(3) Ce1 Cl2 1_554 2.941(3) Ce1 Si2 2_664 3.188(3) Ce1 Si1 1_655 3.206(3) Ce2 Ce3 . 1.22(3) Ce2 O2 1_444 1.95(3) Ce2 Cl2 1_444 1.95(3) Ce2 N1 11_455 2.526(11) Ce2 N1 8_554 2.526(11) Ce2 N1 3_545 2.526(11) Ce2 Si1 1_545 3.449(6) Ce2 Si1 5_455 3.449(6) Ce2 Si1 4_554 3.449(6) Ce2 Ce1 12_554 3.824(2) Ce2 Ce1 6_455 3.824(2) Ce2 Ce1 9_545 3.824(2) Ce3 N3 11_456 2.555(9) Ce3 N3 8_564 2.555(9) Ce3 N3 3_645 2.555(9) Ce3 O3 11_456 2.555(9) Ce3 O3 8_564 2.555(9) Ce3 O3 3_645 2.555(9) Ce3 N1 11_455 2.567(10) Ce3 N1 8_554 2.567(10) Ce3 N1 3_545 2.567(10) Ce3 Si1 3_545 3.154(3) Ce3 Si1 8_554 3.154(3) Si1 N1 8_564 1.692(10) Si1 N3 1_455 1.681(9) Si1 O3 1_455 1.681(9) Si1 N2 . 1.702(10) Si1 N1 . 1.734(10) Si1 Ce3 3 3.154(3) Si1 Ce1 1_455 3.206(3) Si1 Ce1 11_456 3.230(3) Si1 Ce2 1_565 3.449(6) Si2 O1 . 1.626(14) Si2 N2 10_655 1.695(10) Si2 N2 7_556 1.695(10) Si2 N2 2_565 1.695(10) Si2 Ce1 2_665 3.188(3) Si2 Ce1 7_566 3.188(3) Si2 Ce1 10_656 3.188(3) Si2 Ce1 8_564 3.483(4) Si2 Ce1 11_456 3.483(4) Si2 Ce1 3_645 3.483(4) O1 Ce1 11_456 2.483(6) O1 Ce1 3_645 2.483(6) O1 Ce1 8_564 2.483(6) Cl2 Ce2 1_666 1.95(3) Cl2 Ce1 1_556 2.941(3) Cl2 Ce1 4_655 2.941(3) Cl2 Ce1 5_565 2.941(3) Cl2 Ce3 1_666 3.169(5) O3 Si1 1_655 1.681(9) O3 Ce1 12_664 2.279(9) O3 Ce3 3_655 2.555(9) N1 Si1 10_655 1.692(10) N1 Ce2 3 2.526(11) N1 Ce3 3 2.567(10) N1 Ce1 11_456 2.580(10) N2 Si2 2_564 1.695(10) N2 Ce1 11_456 2.561(9) N2 Ce1 1_455 2.629(10) _cod_database_code 2100407