<i>cis</i>-Bis{(<i>E</i>)-2-[(2-fluorophenyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}bis(pyridine-κ<i>N</i>)nickel(II)
Souza, Marcela C. G.; da Ferreira, Leonardo; Comerlato, Nadia M.; Ferreira, Glaucio B.; do Visentin, Lorenzo; Acta Crystallographica Section E 68 (2012) m1470–; doi:10.1107/S1600536812045576

data_2236816
_publ_section_title
;
 <i>cis</i>-Bis{(<i>E</i>)-2-[(2-fluorophenyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}bis(pyridine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           BR2213
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1470
_journal_paper_doi               10.1107/S1600536812045576
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C13 H9 F N O)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C36 H28 F2 N4 Ni O2'
_chemical_formula_sum            'C36 H28 F2 N4 Ni O2'
_chemical_formula_weight         645.32
_chemical_melting_point          569
_chemical_name_systematic
;
<i>cis</i>-Bis{(<i>E</i>)-2-[(2-fluorophenyl)iminomethyl]phenolato-
\k^2^<i>N</i>,<i>O</i>}bis(pyridine-\k<i>N</i>)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                109.94(3)
_cell_angle_beta                 98.53(3)
_cell_angle_gamma                111.93(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3160(17)
_cell_length_b                   10.344(2)
_cell_length_c                   11.049(2)
_cell_measurement_reflns_used    370
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     786.3(4)
_computing_cell_refinement       '<i>PHICHI</i> (Duisenberg et al., 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0566P)^2^+0.3890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2652
_reflns_number_total             2909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2213.cif
_cod_data_source_block           I
_cod_original_cell_volume        786.2(3)
_cod_database_code               2236816
_cod_database_fobs_code          2236816