Bis(μ-2,2'-disulfanediyldibenzoato)bis[aqua(2,2'-bipyridine)nickel(II)]
Liu, Zhengming; Qu, Botao; Yu, Jianghua; Yuan, Limin; Liu, Wenlong; Acta Crystallographica Section E 66 (2010) m1563–; doi:10.1107/S1600536810045824

data_2228482
_publ_section_title
;
 Bis(\m-2,2'-disulfanediyldibenzoato)bis[aqua(2,2'-bipyridine)nickel(II)]
;
_journal_coeditor_code           NG5064
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1563
_journal_paper_doi               10.1107/S1600536810045824
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni2 (C14 H8 O4 S2)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C48 H36 N4 Ni2 O10 S4'
_chemical_formula_sum            'C48 H36 N4 Ni2 O10 S4'
_chemical_formula_weight         1074.47
_chemical_name_systematic
;
Bis(\m-2,2'-disulfanediyldibenzoato)bis[aqua(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'
_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                 93.196(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.498(4)
_cell_length_b                   16.769(5)
_cell_length_c                   10.238(3)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.333
_cell_volume                     2313.7(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19861
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7559
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0369P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4428
_reflns_number_total             5302
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228482
_cod_database_fobs_code          2228482