Poly[[μ~2~-<i>trans</i>-1,2-di-4-pyridylethylene]hexa-μ~2~-oxido-nickel(II)divanadate(V)]
Wang, Chong-Chen; Acta Crystallographica Section E 63 (2007) m2233–m2233; doi:10.1107/S1600536807034277

data_2214629
_publ_section_title
Poly[[\m~2~-<i>trans</i>-1,2-di-4-pyridylethylene]hexa-\m~2~-oxido-nickel(II)divanadate(V)]
_journal_coeditor_code           DN3050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2233
_journal_page_last               m2233
_journal_paper_doi               10.1107/S1600536807034277
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni V2 O6 (C12 H10 N2)]'
_chemical_formula_moiety         'C12 H10 N2 Ni O6 V2'
_chemical_formula_sum            'C12 H10 N2 Ni O6 V2'
_chemical_formula_weight         438.81
_chemical_name_systematic
;
Poly[[\m~2~-<i>trans</i>-1,2-di-4-pyridylethylene]hexa-\m~2~-
oxidonickel(II)divanadate(V)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.862(3)
_cell_length_b                   7.6402(15)
_cell_length_c                   26.947(5)
_cell_measurement_reflns_used    21006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.00
_cell_volume                     3059.8(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27995
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.039P)^2^+5.844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3062
_reflns_number_total             3500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3050.cif
_cod_data_source_block           I
_cod_original_cell_volume        3059.8(11)
_cod_database_code               2214629
_cod_database_fobs_code          2214629