Hydrothermal Syntheses and Crystal Structures of Complex-Linked Three-Dimensional Coordination Vanadium Selenites: M(4,4'-bipy)(H2O)V2Se2O10 (M = Co, Ni)
Zhimin Dai; Xiaobo Chen; Zhan Shi; Dong Zhang; Guanghua Li; Shouhua Feng; Inorganic Chemistry 42 (2003) 908–912; doi:10.1021/ic026037x

data_4313067
_publ_contact_author
;
      Feng,Shouhua
      Department of Chemistry
      Jilin University
      Changchun, 130023
      P. R. China
;
_publ_contact_author_email       shfeng@mail.jlu.edu.cn
_publ_contact_author_fax         86-431-5671974
_publ_contact_author_phone       86-431-5671974
_publ_section_title
;
 Hydrothermal Syntheses and Crystal Structures of Complex-Linked
 Three-Dimensional Coordination Vanadium Selenites:
 M(4,4'-bipy)(H2O)V2Se2O10 (M = Co, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              908
_journal_page_last               912
_journal_paper_doi               10.1021/ic026037x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C10 H10 N2 Ni O11 Se2 V2'
_chemical_formula_weight         652.71
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.838(6)
_cell_angle_beta                 73.736(8)
_cell_angle_gamma                75.594(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9489(19)
_cell_length_b                   8.128(2)
_cell_length_c                   13.709(4)
_cell_measurement_temperature    293(2)
_cell_volume                     823.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4024
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    6.729
_exptl_absorpt_correction_T_max  0.4341
_exptl_absorpt_correction_T_min  0.3369
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Dark_brown
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1986
_reflns_number_total             2349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026037x-2_s1_1.cif
_cod_data_source_block           NiVSe
_cod_database_code               4313067