Crystal structure of dibromido[(1,2-bis(diisopropylphosphino)-1,2-dicarba-closo-dodecaborane-κ2 P,P′]nickel(II), C14H38B10NiBr2P2
Liguo, Yang; Qingyun, Liu; Xin, Wang; Qianqian, Gao; Yuqiang, Dai; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 205–207; doi:10.1515/ncrs-2017-0200

data_8106100
_publ_section_title
;
 Crystal structure of
 dibromido[(1,2-bis(diisopropylphosphino)-1,2-dicarba-closo-dodecaborane-\k2
 P,P&#x2032;]nickel(II), C14H38B10NiBr2P2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               207
_journal_paper_doi               10.1515/ncrs-2017-0200
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C14 H38 B10 Br2 Ni P2'
_chemical_formula_weight         595.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1920(14)
_cell_length_b                   19.055(2)
_cell_length_c                   13.5243(17)
_cell_measurement_temperature    298(2)
_cell_volume                     2555.1(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14632
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    4.014
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0080(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3486
_reflns_number_total             5770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0200_suppl.cif
_cod_data_source_block           f
_cod_original_cell_volume        2555.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106100
_shelx_estimated_absorpt_t_min   0.249
_shelx_estimated_absorpt_t_max   0.297
_shelx_res_checksum              52647
_shelx_hkl_checksum              50957