{2,2'-[5-Bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}chlorido(dimethylformamide)manganese(III)
Xie, Hai; Meng, Shuangming; Zhu, Yongjun; Bai, Peiwan; Acta Crystallographica Section E 65 (2009) m1671–; doi:10.1107/S1600536809049484

data_2224177
_publ_section_title
{2,2'-[5-Bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}chlorido(dimethylformamide)manganese(III)
_journal_coeditor_code           CV2658
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1671
_journal_paper_doi               10.1107/S1600536809049484
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C19 H12 Br N3 O2) Cl (C3 H7 N O)]'
_chemical_formula_moiety         'C22 H19 Br Cl Mn N4 O3'
_chemical_formula_sum            'C22 H19 Br Cl Mn N4 O3'
_chemical_formula_weight         557.71
_chemical_name_systematic
;
{2,2'-[5-Bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}
chlorido(dimethylformamide)manganese(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                90.00
_cell_angle_beta                 117.1430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2834(11)
_cell_length_b                   15.4971(13)
_cell_length_c                   12.2314(11)
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.712
_cell_measurement_theta_min      2.128
_cell_volume                     2240.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10906
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  0.6456
_exptl_absorpt_correction_T_min  0.5083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0643P)^2^+1.7733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3238
_reflns_number_total             3945
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2658.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224177
_cod_database_fobs_code          2224177