#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012400.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_2012400 loop_ _publ_author_name 'Yang, Lan' 'Naruke, Haruo' 'Yamase, Toshihiro' _publ_section_title ; A three-dimensional inorganic/organic hybrid vanadium oxide complex with pentacoordinate Co^II^, [CoV~2~O~6~(4,4'-bipy)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1378 _journal_page_last 1380 _journal_paper_doi 10.1107/S0108270101014822 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Co (C10 H8 N2) V2 O6]' _chemical_formula_moiety 'C10 H8 Co N2 O6 V2' _chemical_formula_sum 'C10 H8 Co N2 O6 V2' _chemical_formula_weight 412.99 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.079(5) _cell_angle_beta 75.833(4) _cell_angle_gamma 75.233(6) _cell_formula_units_Z 2 _cell_length_a 8.1634(9) _cell_length_b 8.5720(10) _cell_length_c 10.1710(10) _cell_measurement_reflns_used 3503 _cell_measurement_temperature 296 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.1 _cell_volume 667.24(13) _computing_cell_refinement PROCESS-AUTO _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1999)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'TEXSAN (Molecular Structure Corporation, 1999)' _computing_structure_refinement 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full .971 _diffrn_measured_fraction_theta_max .971 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID imaging-plate' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .032 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 3920 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.627 _exptl_absorpt_correction_T_max .769 _exptl_absorpt_correction_T_min .597 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(software?; Higashi, 1995)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.055 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 406 _exptl_crystal_size_max .2 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .1 _refine_diff_density_max .93 _refine_diff_density_min -.82 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.924 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 190 _refine_ls_number_reflns 2340 _refine_ls_R_factor_gt .044 _refine_ls_shift/su_max .002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + {0.085[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .174 _reflns_number_gt 2174 _reflns_number_total 2961 _reflns_threshold_expression F^2^>2\s(F^2^) _cod_data_source_file ta1336.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 667.2(2) _cod_original_sg_symbol_H-M P-1 _cod_database_code 2012400 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co .15624(4) -.33906(5) -.94205(3) .01490(10) Uani d . 1.00 . . Co V1 .23138(5) -.77366(6) -.96987(4) .01610(10) Uani d . 1.00 . . V V2 .37325(5) -.09006(6) -.80229(4) .01500(10) Uani d . 1.00 . . V O1 .2178(2) -.5793(3) -.9527(2) .0230(5) Uani d . 1.00 . . O O2 .2707(2) -.1978(3) -.8703(2) .0219(5) Uani d . 1.00 . . O O3 .3483(3) -.1289(3) -.6422(2) .0261(5) Uani d . 1.00 . . O O4 .2811(2) -.8774(3) -.8225(2) .0219(5) Uani d . 1.00 . . O O5 -.0414(2) -.2058(3) -1.0122(2) .0241(5) Uani d . 1.00 . . O O6 .3953(2) -.8565(3) -1.1148(2) .0227(5) Uani d . 1.00 . . O N1 -.0205(3) -.3466(3) -.7485(2) .0220(6) Uani d . 1.00 . . N N2 .3334(3) -.3351(3) -1.1342(2) .0170(5) Uani d . 1.00 . . N C1 -.0876(4) -.4734(4) -.7077(3) .0285(8) Uani d . 1.00 . . C C2 -.2165(4) -.4741(4) -.5889(3) .0244(7) Uani d . 1.00 . . C C3 -.2807(3) -.3344(4) -.5066(3) .0206(7) Uani d . 1.00 . . C C4 -.2121(4) -.2035(4) -.5482(3) .0254(7) Uani d . 1.00 . . C C5 -.0828(4) -.2136(4) -.6687(3) .0231(7) Uani d . 1.00 . . C C6 .3272(4) -.2039(4) -1.2104(3) .0230(7) Uani d . 1.00 . . C C7 .4490(4) -.1956(4) -1.3333(3) .0238(7) Uani d . 1.00 . . C C8 .4621(3) -.4661(4) -1.1791(3) .0209(7) Uani d . 1.00 . . C C9 .5889(3) -.4702(4) -1.3004(3) .0235(7) Uani d . 1.00 . . C C10 -.4169(3) -.3331(4) -.3789(3) .0198(7) Uani d . 1.00 . . C H1 -.2629 -.5802 -.5582 .0330 Uiso calc . 1.00 . . H H2 -.2516 -.1051 -.4763 .0330 Uiso calc . 1.00 . . H H3 -.0239 -.1138 -.6984 .0330 Uiso calc . 1.00 . . H H4 -.0547 -.5725 -.7778 .0330 Uiso calc . 1.00 . . H H5 .4602 -.5693 -1.1143 .0330 Uiso calc . 1.00 . . H H6 .6811 -.5872 -1.3214 .0330 Uiso calc . 1.00 . . H H7 .4386 -.0808 -1.3831 .0330 Uiso calc . 1.00 . . H H8 .2379 -.0889 -1.1787 .0330 Uiso calc . 1.00 . . H 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 Co .0141(2) .0166(3) .0124(2) -.0029(2) -.0006(2) -.0019(2) V1 .0128(2) .0169(3) .0162(2) -.0014(2) -.0008(2) -.0009(2) V2 .0148(2) .0174(3) .0114(2) -.0019(2) -.0020(2) -.0023(2) O1 .0258(9) .0143(8) .0230(10) -.0009(8) .0014(8) -.0019(9) O2 .0197(10) .0250(10) .0240(10) -.0109(8) -.0035(8) -.0053(9) O3 .0390(10) .0230(10) .0127(8) -.0044(9) -.0040(8) .0018(9) O4 .0249(10) .0170(10) .0222(9) .0016(8) -.0097(8) -.0005(8) O5 .0164(9) .0300(10) .0230(10) -.0017(8) -.0035(7) .0026(9) O6 .0172(8) .0240(10) .0241(10) -.0036(8) -.0005(7) -.0078(9) N1 .0178(10) .0320(10) .0139(10) -.0067(9) .0023(7) -.0068(10) N2 .0144(9) .0200(10) .0157(10) -.0087(8) .0038(7) -.0019(8) C1 .0270(10) .031(2) .0240(10) -.0130(10) .0100(10) -.0140(10) C2 .0320(10) .019(2) .0210(10) -.0140(10) .0043(10) .0010(10) C3 .0170(10) .030(2) .0120(10) -.0060(10) .0017(9) -.0020(10) C4 .0220(10) .026(2) .0240(10) -.0070(10) .0046(9) -.0060(10) C5 .0280(10) .0110(10) .0240(10) -.0060(10) .0051(10) .0010(10) C6 .0240(10) .0190(10) .0210(10) .0010(10) -.0024(9) -.0037(10) C7 .0270(10) .021(2) .0210(10) -.0050(10) -.0017(10) -.0010(10) C8 .0180(10) .022(2) .0180(10) -.0050(10) .0048(9) .0040(10) C9 .0140(10) .032(2) .0200(10) -.0050(10) .0041(9) .0000(10) C10 .0150(10) .030(2) .0130(10) -.0050(10) -.0001(8) -.0070(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co .349 .972 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; V V .300 .529 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O .011 .006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N .006 .003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C C .003 .002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H .000 .000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 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 O1 Co O2 . . 128.80(10) no O1 Co O5 . . 121.40(10) no O1 Co N1 . . 89.80(10) no O1 Co N2 . . 89.50(10) no O2 Co O5 . . 109.80(10) no O2 Co N1 . . 91.90(10) no O2 Co N2 . . 88.50(10) no O5 Co N1 . . 89.40(10) no O5 Co N2 . . 91.20(10) no N1 Co N2 . . 179.20(10) no O1 V1 O4 . . 109.20(10) no O1 V1 O5 . 2_543 108.80(10) no O1 V1 O6 . . 110.70(10) no O4 V1 O5 . 2_543 109.90(10) no O4 V1 O6 . . 109.50(10) no O5 V1 O6 2_543 . 108.70(10) no O2 V2 O3 . . 109.3(2) no O2 V2 O4 . 1_565 109.60(10) no O2 V2 O6 . 2_643 109.50(10) no O3 V2 O4 . 1_565 109.00(10) no O3 V2 O6 . 2_643 109.30(10) no O4 V2 O6 1_565 2_643 110.10(10) no Co O1 V1 . . 168.6(2) no Co O2 V2 . . 175.6(2) no V1 O4 V2 . 1_545 128.9(2) no Co O5 V1 . 2_543 136.5(2) no V1 O6 V2 . 2_643 147.3(2) no Co N1 C1 . . 122.9(3) no Co N1 C5 . . 119.6(3) no C1 N1 C5 . . 117.1(3) no Co N2 C6 . . 122.7(3) no Co N2 C8 . . 119.8(3) no C6 N2 C8 . . 117.5(3) no N1 C1 C2 . . 123.8(4) no N1 C1 H4 . . 117.6 no C2 C1 H4 . . 117.9 no C1 C2 C3 . . 118.6(4) no C1 C2 H1 . . 121.2 no C3 C2 H1 . . 120.2 no C2 C3 C4 . . 117.9(4) no C2 C3 C10 . . 119.4(4) no C4 C3 C10 . . 122.7(4) no C3 C4 C5 . . 119.7(4) no C3 C4 H2 . . 115.6 no C5 C4 H2 . . 124.2 no N1 C5 C4 . . 123.0(4) no N1 C5 H3 . . 117.2 no C4 C5 H3 . . 119.7 no N2 C6 C7 . . 123.7(4) no N2 C6 H8 . . 123.3 no C7 C6 H8 . . 112.6 no C6 C7 C10 . 1_654 118.3(4) no C6 C7 H7 . . 117.8 no C10 C7 H7 1_654 . 123.8 no N2 C8 C9 . . 123.2(4) no N2 C8 H5 . . 114.5 no C9 C8 H5 . . 122.3 no C8 C9 C10 . 1_654 119.2(4) no C8 C9 H6 . . 112.9 no C10 C9 H6 1_654 . 127.9 no C3 C10 C7 . 1_456 122.0(4) no C3 C10 C9 . 1_456 119.8(4) no C7 C10 C9 1_456 1_456 118.2(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co O1 . . 1.994(3) yes Co O2 . . 1.968(3) yes Co O5 . . 1.990(3) yes Co N1 . . 2.145(3) yes Co N2 . . 2.132(3) yes V1 O1 . . 1.657(3) yes V1 O4 . . 1.783(3) yes V1 O5 . 2_543 1.658(3) yes V1 O6 . . 1.768(3) yes V2 O2 . . 1.666(3) yes V2 O3 . . 1.619(3) yes V2 O4 . 1_565 1.809(3) yes V2 O6 . 2_643 1.819(3) yes N1 C1 . . 1.342(6) no N1 C5 . . 1.347(5) no N2 C6 . . 1.330(6) no N2 C8 . . 1.338(5) no C1 C2 . . 1.396(5) no C1 H4 . . 1.074 no C2 C3 . . 1.406(6) no C2 H1 . . 1.075 no C3 C4 . . 1.382(6) no C3 C10 . . 1.487(5) no C4 C5 . . 1.398(5) no C4 H2 . . 1.076 no C5 H3 . . 1.080 no C6 C7 . . 1.405(6) no C6 H8 . . 1.076 no C7 C10 . 1_654 1.398(5) no C7 H7 . . 1.077 no C8 C9 . . 1.398(5) no C8 H5 . . 1.077 no C9 C10 . 1_654 1.384(6) no C9 H6 . . 1.084 no