Synthesis, Structure, and Reactivity of a Dinuclear Metal Complex with Linear M-H-M Bonding
David A. Vicic; Thomas J. Anderson; John A. Cowan; Arthur J. Schultz; Journal of the American Chemical Society 126 (2004) 8132–8133; doi:10.1021/ja047956k

data_4112721
_publ_section_title
;
 Synthesis, Structure, and Reactivity of a Dinuclear Metal Complex with
 Linear M-H-M Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8132
_journal_page_last               8133
_journal_paper_doi               10.1021/ja047956k
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C13 H30 Br2 N2 O2 Ni2 P2 '
_chemical_formula_sum            'C13 H30 Br2 N2 Ni2 O2 P2'
_chemical_formula_weight         585.55
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.479(5)
_cell_length_b                   15.246(13)
_cell_length_c                   19.93(2)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.6729
_cell_volume                     2273(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.8843
_diffrn_measured_fraction_theta_max 0.8949
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.131
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13648
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    5.333
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3983
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.05
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2781
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1114P)^2^+13.7020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                2412
_reflns_number_total             2781
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja047956ksi20040408_031300_2.cif
_cod_data_source_block           '_NiNO'
_cod_original_cell_volume        2272.2(32)
_cod_original_sg_symbol_Hall     'P 2/B 21/C 21/M '
_cod_original_formula_sum        'C13 H30 Br2 N2 O2 Ni2 P2 '
_cod_database_code               4112721