Di-μ-bromo-bis[bis(1,2-diaminoethane-κ^2^<i>N</i>,<i>N</i>)nickel(II)] dibromide
Ming Xie; Richard E. Norman; Acta Crystallographica Section E 62 (2006) m408–m410; doi:10.1107/S1600536806003424

data_2208442
_publ_section_title
;
 Di-\m-bromo-bis[bis(1,2-diaminoethane-\k^2^<i>N</i>,<i>N</i>)nickel(II)]
 dibromide
;
_journal_coeditor_code           WK2002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_page_last               m410
_journal_paper_doi               10.1107/S1600536806003424
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni2 Br2 (C2 H8 N2)4] Br2'
_chemical_formula_moiety         'C8 H32 Br2 N8 Ni2 2+, 2Br -'
_chemical_formula_sum            'C8 H32 Br4 N8 Ni2'
_chemical_formula_weight         677.41
_chemical_name_systematic
;
Di-\m-bromo-bis[bis(1,2-diaminoethane-\k^2^N,N)nickel(II)] dibromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.753(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6235(14)
_cell_length_b                   11.329(2)
_cell_length_c                   14.3470(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      23.3
_cell_volume                     1072.9(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1999)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics
;
<i>ORTEPII</i> (Johnson, 1976)
;
_computing_publication_material
;
TEXSAN for Windows
;
_computing_structure_refinement
;
TEXSAN for Windows
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4342
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.795
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.233
_exptl_absorpt_correction_T_max  0.063
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.796
_refine_ls_extinction_coef       0.00000110(10)
_refine_ls_extinction_expression 'equation (3), Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.0436
_refine_ls_goodness_of_fit_ref   1.0298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0651
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                2250
_reflns_number_total             4049
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wk2002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H32 Br4 N8 Ni2 '
_cod_database_code               2208442
_cod_database_fobs_code          2208442