Bis[tris(3,5-dimethylpyrazolyl)methane]nickel(II) dibromide
Annie Michaud; Frédéric-Georges Fontaine; Davit Zargarian; Acta Crystallographica Section E 61 (2005) m784–m786; doi:10.1107/S1600536805009451

data_2205553
_publ_section_title
;
 Bis[tris(3,5-dimethylpyrazolyl)methane]nickel(II) dibromide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m784
_journal_page_last               m786
_journal_paper_doi               10.1107/S1600536805009451
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C16 H22 N6)2] Br2'
_chemical_formula_moiety         'C32 H44 N12 Ni 2+ , 2Br -'
_chemical_formula_sum            'C32 H44 Br2 N12 Ni'
_chemical_formula_weight         815.322
_chemical_name_systematic
;
Bis[tris(3,5-dimethylpyrazolyl)methane]nickel(II) dibromide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9240(2)
_cell_length_b                   10.9960(10)
_cell_length_c                   8.88210(10)
_cell_measurement_reflns_used    8952
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.88
_cell_measurement_theta_min      4.65
_cell_volume                     1846.39(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11178
_diffrn_reflns_theta_full        72.88
_diffrn_reflns_theta_max         72.87
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         88
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_T_max  0.6972
_exptl_absorpt_correction_T_min  0.4470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'translucent pale pink'
_exptl_crystal_density_diffrn    1.4665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             836.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0739P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1105
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1702
_reflns_number_total             1907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6391.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2205553
_cod_database_fobs_code          2205553