Polymeric bis[bis(2,2'-bipyridine)nickel(II)] hexavanadate(V)
Lin, Bi-Zhou; Liu, Shi-Xinog; Acta Crystallographica, Section C: Crystal Structure Communications 57 (2001) 243–245; doi:10.1107/S0108270100017339

data_2011832
_publ_section_title
;
 Polymeric bis[bis(2,2'-bipyridine)nickel(II)] hexavanadate(V)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              243
_journal_page_last               245
_journal_paper_doi               10.1107/S0108270100017339
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[{Ni (C10 H8 N2)2}2 {V6 O17}]'
_chemical_formula_moiety         'C40 H32 N8 Ni2 O17 V6'
_chemical_formula_sum            'C40 H32 N8 Ni2 O17 V6'
_chemical_formula_weight         1319.80
_chemical_name_systematic
;
\m-hexavanadato(V)-bis[bis(2,2'-bipyridine)nickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 92.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.529(3)
_cell_length_b                   14.770(3)
_cell_length_c                   10.477(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2401.5(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1987)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1987)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .074
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4798
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  .745
_exptl_absorpt_correction_T_min  .320
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .83
_refine_diff_density_min         -.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .043
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.7027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .130
_refine_ls_wR_factor_ref         .115
_reflns_number_gt                3558
_reflns_number_total             4718
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1302.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011832
_cod_database_fobs_code          2011832