A three-dimensional inorganic/organic hybrid material, [Ni~2~(4,4'-bipy)~3~(H~2~O)~2~V~4~O~12~]·2.5H~2~O
Yang, Lan; Hu, Changwen; Naruke, Haruo; Yamase, Toshihiro; Acta Crystallographica Section C 57 (2001) 799–801; doi:10.1107/S0108270101006229

data_2012070
_publ_section_title
;
 A three-dimensional inorganic/organic hybrid material,
 [Ni~2~(4,4'-bipy)~3~(H~2~O)~2~V~4~O~12~]&#x00B7;2.5H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              799
_journal_page_last               801
_journal_paper_doi               10.1107/S0108270101006229
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ni2 (V2 O6)2 (C10 H8 N2 )3 (H2 O)2 ] , 2.5H2 O'
_chemical_formula_moiety         'C30 H28 N6 Ni2 O14 V4 , 2.5H2 O'
_chemical_formula_sum            'C30 H33 N6 Ni2 O16.5 V4'
_chemical_formula_weight         1062.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.9610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.3799(9)
_cell_length_b                   11.2402(3)
_cell_length_c                   11.5366(3)
_cell_measurement_reflns_used    14338
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.9
_cell_volume                     3787.60(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9984
_diffrn_measured_fraction_theta_max .9984
_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  .027
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14250
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  .869
_exptl_absorpt_correction_T_min  .515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .300
_exptl_crystal_size_mid          .120
_exptl_crystal_size_min          .030
_refine_diff_density_max         .90
_refine_diff_density_min         -.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4634
_refine_ls_R_factor_gt           .0422
_refine_ls_shift/su_max          .0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000P)^2^] where P = (Fo^2^,0) + 2Fc^2^)/3)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1141
_reflns_number_gt                4198
_reflns_number_total             5509
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            br1320.cif
_cod_data_source_block           I
_cod_original_cell_volume        3787.6(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H33 N6 Ni2 O16.50 V4 '
_cod_database_code               2012070
_cod_database_fobs_code          2012070