<i>trans</i>-Bis(<i>N</i>,<i>N</i>-diethylethylenediamine)nickel(II) dibromide
Ferrara, Skylar J.; Mague, Joel T.; Donahue, James P.; Acta Crystallographica Section E 67 (2011) m48–m49; doi:10.1107/S1600536810050403

data_2228905
_publ_section_title
;
 <i>trans</i>-Bis(<i>N</i>,<i>N</i>-diethylethylenediamine)nickel(II)
 dibromide
;
_journal_coeditor_code           WM2433
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m48
_journal_page_last               m49
_journal_paper_doi               10.1107/S1600536810050403
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C6 H16 N2)2] Br2'
_chemical_formula_moiety         'C12 H32 N4 Ni 2+, 2(Br -)'
_chemical_formula_sum            'C12 H32 Br2 N4 Ni'
_chemical_formula_weight         450.95
_chemical_name_systematic
;
<i>trans</i>-Bis(<i>N</i>,<i>N</i>-diethylethylenediamine)nickel(II)
dibromide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.543(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.837(3)
_cell_length_b                   11.162(3)
_cell_length_c                   13.244(3)
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.265
_cell_measurement_theta_min      2.465
_cell_volume                     1819.1(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>a</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEXI 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7870
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    5.454
_exptl_absorpt_correction_T_max  0.7721
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamondoid
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0311P)^2^+1.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                2029
_reflns_number_total             2130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2433.cif
_cod_data_source_block           I
_cod_original_cell_volume        1819.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228905
_cod_database_fobs_code          2228905