<i>catena</i>-Poly[[(2,2'-bipyridyl)oxidovanadium]-di-μ~2~-oxido-[(2,2'-bipyridyl)oxidovanadium]-μ~3~-selenito-bis[(2,2'-bipyridyl)dioxidovanadium]-μ~3~-selenito]
Zhao-Xun Lian; Ping Liu; Jia-Min Zhang; Tian-Xi Wang; Tian-Jun Lou; Acta Crystallographica Section C 63 (2007) m525–m527; doi:10.1107/S0108270107047683

data_2016274
_publ_section_title
<i>catena</i>-Poly[[(2,2'-bipyridyl)oxidovanadium]-di-\m~2~-oxido-[(2,2'-bipyridyl)oxidovanadium]-\m~3~-selenito-bis[(2,2'-bipyridyl)dioxidovanadium]-\m~3~-selenito]
_journal_coeditor_code           LN3059
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m525
_journal_page_last               m527
_journal_paper_doi               10.1107/S0108270107047683
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[V4 O8 (Se O3)2 (C10 H8 N2)4]'
_chemical_formula_moiety         'C20 H16 N4 O7 Se V2'
_chemical_formula_sum            'C20 H16 N4 O7 Se V2'
_chemical_formula_weight         605.21
_chemical_name_common
;
Poly[tetrakis(2,2'-bipyridyl)di-\m~2~-oxido-hexaoxido-di-\m~3~-selenito-
tetravanadium]
;
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridyl)oxidovanadium]-di-\m~2~-oxido-[(2,2'-
bipyridyl)oxidovanadium]-\m~3~-selenito-bis[(2,2'-bipyridyl)dioxidovanadium]-
\m~3~-selenito]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.53(3)
_cell_angle_beta                 75.49(2)
_cell_angle_gamma                76.41(3)
_cell_formula_units_Z            2
_cell_length_a                   9.816(2)
_cell_length_b                   10.026(3)
_cell_length_c                   11.090(2)
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1026.9(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'RAXISCS3 scanner'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.572
_refine_ls_extinction_coef       0.064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.4497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3458
_reflns_number_total             3588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1027.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016274
_cod_database_fobs_code          2016274