[4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-κ^2^<i>N</i>,<i>N</i>']bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Harding, Phimphaka; Harding, David J.; Soponrat, Nitisastr; Adams, Harry; Acta Crystallographica Section E 67 (2011) m404–m405; doi:10.1107/S1600536811005599

data_2229885
_publ_section_title
;
 [4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-\k^2^<i>N</i>,<i>N</i>']bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
;
_journal_coeditor_code           ZB2010
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m404
_journal_page_last               m405
_journal_paper_doi               10.1107/S1600536811005599
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C5 H F6 O2)2 (C12 H9 Br N2)]'
_chemical_formula_moiety         'C22 H11 Br F12 N2 Ni O4'
_chemical_formula_sum            'C22 H11 Br F12 N2 Ni O4'
_chemical_formula_weight         733.95
_chemical_melting_point          429
_chemical_name_systematic
;
[4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-
\k^2^<i>N</i>,<i>N</i>']bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-
\k^2^<i>O</i>,<i>O'</i>)nickel(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.952(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.251(8)
_cell_length_b                   10.006(3)
_cell_length_c                   17.653(5)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.37
_cell_volume                     5357(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.974
_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  0.1450
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27645
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_T_max  0.7835
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                3422
_reflns_number_total             5988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zb2010.cif
_cod_data_source_block           I
_cod_original_cell_volume        5358(2)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229885
_cod_database_fobs_code          2229885