#------------------------------------------------------------------------------ #$Date: 2016-02-19 15:29:56 +0100 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003372.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_2003372 loop_ _publ_author_name 'Ravikumar, K.' 'Swamy, G. Y. S. K.' 'Venkata Lakshmi, N.' _publ_section_title ; Structure of a Coordination Polymer Reminiscent of the Pleated Sheets Observed in Polypeptides: Diaqua(2,2'-bipyridine-3,3'-dicarboxylato)copper(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 608 _journal_page_last 611 _journal_paper_doi 10.1107/S0108270194009789 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C12 H10 Cu N2 O6' _chemical_formula_weight 341.7 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source 'SHELXTL-Plus (Sheldrick, 1990)' _cell_angle_alpha 90.0 _cell_angle_beta 100.33(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 10.076(1) _cell_length_b 11.372(1) _cell_length_c 10.571(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 21 _cell_measurement_theta_min 12 _cell_volume 1191.6(2) _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method \w/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1777 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.87 _exptl_absorpt_correction_T_max 0.718 _exptl_absorpt_correction_T_min 0.635 _exptl_absorpt_correction_type empirical _exptl_crystal_colour 'pale blue' _exptl_crystal_density_diffrn 1.905 _exptl_crystal_description needle _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.24 _refine_diff_density_min -0.28 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.47 _refine_ls_number_parameters 190 _refine_ls_number_reflns 1118 _refine_ls_R_factor_obs 0.048 _refine_ls_shift/esd_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.045 _reflns_number_observed 1118 _reflns_number_total 1567 _reflns_observed_criterion I>=3\s(I) _cod_data_source_file mu1125.cif _cod_data_source_block mu1125a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + 0.0004F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2003372 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu .0520(1) 1.0170(1) 1.2137(1) 0.0212(3) O1 .4026(4) .6754(3) 1.2222(4) 0.022(2) O2 .5402(4) .7107(3) 1.0802(5) 0.035(2) O3 .2759(4) .7694(4) .8509(4) 0.025(2) O4 .2650(4) .5816(3) .9074(4) 0.027(2) N1 .2300(5) 1.0095(4) 1.1431(5) 0.016(2) N2 .0345(5) .8558(4) 1.1296(5) 0.018(2) C1 -.0800(7) .7925(5) 1.1086(7) 0.022(3) C2 -.0910(7) .6896(5) 1.0382(6) 0.026(3) C3 .0150(7) .6555(5) .9840(7) 0.021(3) C4 .1358(7) .7215(5) 1.0017(6) 0.014(2) C5 .1451(6) .8189(5) 1.0833(6) 0.013(3) C6 .2643(7) .8972(5) 1.1187(6) 0.013(3) C7 .3988(7) .8637(5) 1.1302(7) 0.013(3) C8 .4941(6) .9545(5) 1.1463(6) 0.019(3) C9 .4568(7) 1.0698(5) 1.1591(7) 0.022(3) C10 .3237(6) 1.0945(5) 1.1621(6) 0.019(3) C11 .4524(7) .7383(5) 1.1419(7) 0.018(3) C12 .2372(6) .6900(5) .9143(6) 0.015(3) O1W .1184(4) .9361(4) 1.3990(3) 0.029(2) O2W -.1447(4) 1.0259(3) 1.2107(4) 0.020(2) H1 -.15573(69) .82003(48) 1.14394(68) ? H2 -.17160(68) .64298(51) 1.02877(62) ? H3 .00766(68) .58608(48) .93166(67) ? H8 .58738(61) .93595(47) 1.14828(62) ? H9 .52226(66) 1.13184(50) 1.16537(66) ? H10 .29767(60) 1.17363(46) 1.17762(64) ? H1W1 .07869(38) .88390(37) 1.43037(34) ? H2W1 .15864(38) .99021(37) 1.45850(34) ? H1W2 -.18346(39) 1.01438(35) 1.26772(39) ? H2W2 -.19237(39) 1.09587(35) 1.19430(39) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1W Cu O2W . 100.5(2) yes N2 Cu O1W . 90.1(2) yes N1 Cu O1W . 99.4(2) yes O2W Cu O1 4_557 97.5(2) yes N2 Cu O1 4_557 169.2(2) yes N2 Cu O2W . 91.8(2) yes N1 Cu O2W . 158.2(2) yes N1 Cu N2 . 79.5(2) yes O1W Cu O1 4_557 93.6(2) yes N1 Cu O1 4_557 89.9(2) yes C6 N1 C10 . 120.6(5) yes N2 C1 C2 . 121.7(6) yes C2 C3 C4 . 121.2(6) yes C3 C4 C5 . 117.6(6) yes N2 C5 C4 . 119.9(6) yes N2 C5 C6 . 113.6(5) yes C5 C6 C7 . 126.0(5) yes C6 C7 C11 . 126.1(6) yes C8 C7 C11 . 117.1(6) yes C8 C9 C10 . 118.7(5) yes O2 C11 C7 . 118.3(6) yes O1 C11 O2 . 127.9(5) yes O3 C12 C4 . 117.9(5) yes C1 N2 C5 . 120.6(5) yes C1 C2 C3 . 118.5(6) yes C3 C4 C12 . 116.5(5) yes C5 C4 C12 . 125.2(5) yes C4 C5 C6 . 126.3(6) yes N1 C6 C5 . 112.9(5) yes N1 C6 C7 . 121.1(5) yes C6 C7 C8 . 116.4(6) yes C7 C8 C9 . 121.4(6) yes N1 C10 C9 . 120.8(5) yes O1 C11 C7 . 113.7(6) yes O4 C12 C4 . 115.9(5) yes O3 C12 O4 . 126.0(6) yes 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 Cu N1 . 2.065(5) yes Cu O1W . 2.159(4) yes Cu O1 4_557 1.949(4) yes Cu N2 . 2.031(5) yes Cu O2W . 1.979(4) yes O1 C11 . 1.280(8) yes O3 C12 . 1.228(8) yes N1 C6 . 1.360(8) yes N2 C1 . 1.345(8) yes C1 C2 . 1.380(8) yes C3 C4 . 1.413(9) yes C4 C12 . 1.538(9) yes C6 C7 . 1.392(9) yes C7 C11 . 1.522(9) yes C9 C10 . 1.376(9) yes O2 C11 . 1.231(9) yes O4 C12 . 1.270(7) yes N1 C10 . 1.340(7) yes N2 C5 . 1.361(9) yes C2 C3 . 1.356(9) yes C4 C5 . 1.396(9) yes C5 C6 . 1.488(9) yes C7 C8 . 1.400(9) yes C8 C9 . 1.377(8) yes