Bis[4-bromo-2-(ethyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>]nickel(II)
Chen, Fu Li; Zhang, Shu Hua; Guo, Jing Jing; Zhang, Yi Dong; Feng, Chao; Acta Crystallographica Section E 67 (2011) m858–; doi:10.1107/S1600536811020885

data_2230573
_publ_section_title
;
 Bis[4-bromo-2-(ethyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]nickel(II)
;
_journal_coeditor_code           BH2357
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m858
_journal_paper_doi               10.1107/S1600536811020885
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C9 H9 Br N O)2]'
_chemical_formula_moiety         'C18 H18 Br2 N2 Ni O2'
_chemical_formula_sum            'C18 H18 Br2 N2 Ni O2'
_chemical_formula_weight         512.83
_chemical_name_systematic
;
Bis[4-bromo-2-(ethyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.157(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.456(6)
_cell_length_b                   4.803(2)
_cell_length_c                   14.743(6)
_cell_measurement_reflns_used    1651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.31
_cell_volume                     931.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.1640
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4567
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    5.345
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                995
_reflns_number_total             1651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2357.cif
_cod_data_source_block           I
_cod_original_cell_volume        931.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230573
_cod_database_fobs_code          2230573