{4-Bromo-2-[2-(5-bromo-2-oxidobenzylideneaminomethyl)phenyliminomethyl]phenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}nickel(II)
Santu Chakraborty; B. Samanta; C. R. Chowdhury; S. Mitra; Alok K. Mukherjee; Acta Crystallographica Section C 60 (2004) m578–m580; doi:10.1107/S0108270104022899

data_2014503
_publ_section_title
{4-Bromo-2-[2-(5-bromo-2-oxidobenzylideneaminomethyl)phenyliminomethyl]phenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}nickel(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m578
_journal_page_last               m580
_journal_paper_doi               10.1107/S0108270104022899
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C21 H14 Br2 N2 O2)]'
_chemical_formula_moiety         'C21 H14 Br2 N2 Ni O2'
_chemical_formula_sum            'C21 H14 Br2 N2 Ni O2'
_chemical_formula_weight         544.87
_chemical_name_systematic
;
{4-Bromo-2-[2-(5-bromo-2-
oxidobenzylideneaminomethyl)phenyliminomethyl]phenolato-
\k^4^O,N,N',O'}nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.090(10)
_cell_angle_beta                 99.830(10)
_cell_angle_gamma                95.630(10)
_cell_formula_units_Z            2
_cell_length_a                   7.228(5)
_cell_length_b                   10.834(7)
_cell_length_c                   12.831(8)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.2
_cell_volume                     966.2(11)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SMART
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'SHELXL97 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrich, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0412P)^2^+0.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2981
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1022.cif
_cod_data_source_block           I
_cod_database_code               2014503
_cod_database_fobs_code          2014503