Bis[μ-<i>N</i>'-(2-oxidobenzylidene)thiophene-2-carbohydrazidato]bis[dimethanolnickel(II)]
Ma, Jian-Hua; Wu, Wen-Shi; Zhang, Xiao-Qing; Tang, Sheng-Jiao; Lin, Xin-Yong; Acta Crystallographica Section E 67 (2011) m910–; doi:10.1107/S160053681102143X

data_2230586
_publ_section_title
;
 Bis[\m-<i>N</i>'-(2-oxidobenzylidene)thiophene-2-carbohydrazidato]bis[dimethanolnickel(II)]
;
_journal_coeditor_code           BV2181
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m910
_journal_paper_doi               10.1107/S160053681102143X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni2 (C12 H8 N2 O2 S)2 (C H4 O)4]'
_chemical_formula_moiety         'C28 H32 N4 Ni2 O8 S2'
_chemical_formula_sum            'C28 H32 N4 Ni2 O8 S2'
_chemical_formula_weight         734.12
_chemical_name_systematic
;
Bis[\m-<i>N</i>'-(2-oxidobenzylidene)thiophene-2-
carbohydrazidato]bis[dimethanolnickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.6720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7958(14)
_cell_length_b                   7.8880(8)
_cell_length_c                   14.4219(16)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.05
_cell_volume                     1518.2(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.8784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                3137
_reflns_number_total             3484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2181.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230586
_cod_database_fobs_code          2230586