A three-dimensional inorganic/organic hybrid vanadium oxide complex with pentacoordinate Co^II^, [CoV~2~O~6~(4,4'-bipy)]
Yang, Lan; Naruke, Haruo; Yamase, Toshihiro; Acta Crystallographica Section C 57 (2001) 1378–1380; doi:10.1107/S0108270101014822

data_2012400
_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