Bis(dimethylformamide-2κ<i>O</i>)dipyridine-1κ<i>N</i>,3κ<i>N</i>-bis(μ-2'-salicylbenzohydrazidato)-1κ^3^<i>O</i>,<i>N</i>,<i>O</i>':2κ^2^<i>N</i>,<i>O</i>'';2κ^2^<i>N</i>,<i>O</i>'':3κ^3^<i>O</i>,<i>N</i>,<i>O</i>'-trinickel(II) dimethylformamide disolvate hemihydrate
Ming-Xing Yang; Shen Lin; Acta Crystallographica Section E 61 (2005) m1095–m1096; doi:10.1107/S1600536805013875

data_2205906
_publ_section_title
;Bis(dimethylformamide-2\k<i>O</i>)dipyridine-1\k<i>N</i>,3\k<i>N</i>-bis(\m-2'-salicylbenzohydrazidato)-1\k^3^<i>O</i>,<i>N</i>,<i>O</i>':2\k^2^<i>N</i>,<i>O</i>'';2\k^2^<i>N</i>,<i>O</i>'':3\k^3^<i>O</i>,<i>N</i>,<i>O</i>'-trinickel(II)
 dimethylformamide disolvate hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1095
_journal_page_last               m1096
_journal_paper_doi               10.1107/S1600536805013875
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni3 (C30 H20 N4 O6)2 (C5 H5 N)2 (C2 H6 N O)2], 2C3 H7 N O, 0.5H2 O'
_chemical_formula_moiety         'C44 H42 N8 Ni3 O8, 2C3 H7 N O, 0.5H2 O'
_chemical_formula_sum            'C50 H57 N10 Ni3 O10.5'
_chemical_formula_weight         1142.19
_chemical_name_systematic
'Bis(dimethylformamide)-2\k^2^O-dipyridine-1\kN,3\kN-bis(\m-2'-salicylbenzohydrazidato)-1\k^4^O,N,N',O':2\k^2^N,O'';2\k^2^N,O'':3\k^4^O,N,N',O'-trinickel(II) dimethylformamide disolvate hemihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.389(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.4926(15)
_cell_length_b                   10.1678(3)
_cell_length_c                   19.7293(3)
_cell_measurement_reflns_used    5983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.53
_cell_volume                     5344.9(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_data_reduction        'CrystalStucture (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1998)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku 18KW Weissenberg IP'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5983
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.5167
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0471
_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^)+(0.08P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                4085
_reflns_number_total             5983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C50 H57 N10 Ni3 O10.50'
_cod_database_code               2205906
_cod_database_fobs_code          2205906