{2,2'-[(5-Bromopyridine-2,3-diyl)bis(nitrilomethylidyne)]diphenolato}chlorido(<i>N</i>,<i>N</i>-dimethylformamide)iron(III)
Sheng, Ning; Ni, Zhonghai; Acta Crystallographica Section E 65 (2009) m1202–; doi:10.1107/S1600536809031432

data_2223568
_publ_section_title
{2,2'-[(5-Bromopyridine-2,3-diyl)bis(nitrilomethylidyne)]diphenolato}chlorido(<i>N</i>,<i>N</i>-dimethylformamide)iron(III)
_journal_coeditor_code           TK2520
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1202
_journal_paper_doi               10.1107/S1600536809031432
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C19 H12 Br Cl N3 O2) (C3 H7 N O)]'
_chemical_formula_moiety         'C22 H19 Br Cl Fe N4 O3 '
_chemical_formula_sum            'C22 H19 Br Cl Fe N4 O3'
_chemical_formula_weight         558.62
_chemical_name_systematic
;
{2,2'-[(5-Bromopyridine-2,3-
diyl)bis(nitrilomethylidyne)]diphenolato}chlorido(<i>N</i>,<i>N</i>-
dimethylformamide)iron(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 118.1860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1626(11)
_cell_length_b                   15.3553(13)
_cell_length_c                   12.6376(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2251.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXL97 (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.023
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+1.0974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                3468
_reflns_number_total             4421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2520.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223568
_cod_database_fobs_code          2223568