Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) bis(2,4-dibromo-6-formylphenolate) <i>N</i>,<i>N</i>-dimethylformamide disolvate
Ding, Yu; Li, Chunlian; Acta Crystallographica Section E 64 (2008) m968–; doi:10.1107/S1600536808018989

data_2218755
_publ_section_title
;
 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
 bis(2,4-dibromo-6-formylphenolate) <i>N</i>,<i>N</i>-dimethylformamide
 disolvate
;
_journal_coeditor_code           LH2618
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m968
_journal_paper_doi               10.1107/S1600536808018989
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C3 H4 N2)6] (C7 H3 Br2 O2)2, 2C3 H7 N O'
_chemical_formula_moiety
'C18 H24 N12 Ni 2+, 2(C7 H3 Br2 O2 -), 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H44 Br4 N14 Ni O6'
_chemical_formula_weight         1171.22
_chemical_name_systematic
;
Hexkis(1H-imidazole-\kN^3^)nickel(II) bis(2,4-dibromo-6-formylphenolate)
<i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_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                 100.408(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7271(13)
_cell_length_b                   9.0221(8)
_cell_length_c                   18.1143(16)
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.29
_cell_volume                     2367.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13477
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_T_max  0.3917
_exptl_absorpt_correction_T_min  0.3085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                3646
_reflns_number_total             5147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2618.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218755
_cod_database_fobs_code          2218755