[<i>N</i>,<i>N</i>'-Bis(<i>trans</i>-2-nitroprop-2-enylidene)ethylenediamine-κ^2^<i>N</i>,<i>N</i>']dibromonickel(II)
Dehghanpour, Saeed; Mahmoudi, Ali; Sepaveh, Fatemeh; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m1462–m1463; doi:10.1107/S1600536806019775

data_2209555
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(<i>trans</i>-2-nitroprop-2-enylidene)ethylenediamine-\k^2^<i>N</i>,<i>N</i>']dibromonickel(II)'
_journal_coeditor_code           HY2004
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1462
_journal_page_last               m1463
_journal_paper_doi               10.1107/S1600536806019775
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni Br2 (C20 H18 N4 O4)]'
_chemical_formula_moiety         'C20 H18 Br2 N4 Ni O4'
_chemical_formula_sum            'C20 H18 Br2 N4 Ni O4'
_chemical_formula_weight         596.91
_chemical_name_systematic
;
Dibromo[bis(trans-2-nitrocinnamaldehyde)ethylenediimine-N,N']nickel(II)
;
_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'
_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                 98.2040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6644(3)
_cell_length_b                   16.3219(6)
_cell_length_c                   18.5582(7)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.2
_cell_volume                     2297.83(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25133
_diffrn_reflns_theta_full        29.5
_diffrn_reflns_theta_max         29.5
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    4.355
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.039
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                3365
_reflns_number_total             6270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2004.cif
_cod_data_source_block           I
_cod_original_cell_volume        2297.8(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209555
_cod_database_fobs_code          2209555