[<i>N</i>,<i>N</i>'-Bis(2,6-diethyl-4-phenylphenyl)butane-2,3-diimine-κ^2^<i>N</i>,<i>N</i>']dibromidonickel(II)
Yuan, Jianchao; Xia, Jingjing; Xu, Weibing; Mu, Yanqiong; Acta Crystallographica Section E 70 (2014) m102–; doi:10.1107/S160053681400292X

data_2239377
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2,6-diethyl-4-phenylphenyl)butane-2,3-diimine-\k^2^<i>N</i>,<i>N</i>']dibromidonickel(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m102
_journal_paper_doi               10.1107/S160053681400292X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni Br2 (C36 H40 N2)]'
_chemical_formula_moiety         'C36 H40 Br2 N2 Ni'
_chemical_formula_sum            'C36 H40 Br2 N2 Ni'
_chemical_formula_weight         719.19
_chemical_name_systematic
'[<i>N</i>,<i>N</i>'-Bis(2,6-diethyl-4-phenylphenyl)butane-2,3-diimine-\k^2^<i>N</i>,<i>N</i>']dibromidonickel(II)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6587(5)
_cell_length_b                   6.9359(3)
_cell_length_c                   30.1928(16)
_cell_measurement_reflns_used    2436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      3.48
_cell_volume                     3279.2(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2012)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10334
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0361P)^2^+2.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2376
_reflns_number_total             3415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2642sup1.cf
_cod_data_source_block           I
_cod_database_code               2239377
_cod_database_fobs_code          2239377