Chlorido[4,5-dichloro-1,2-bis(2-pyridylcarboxamido)benzene(2‒)](dimethylformamide)manganese(III)
Lei Liang; Yan-Yang Qu; Li Yang; Xiang-Ge Zhou; Acta Crystallographica Section E 63 (2007) m1503–m1505; doi:10.1107/S1600536807019411

data_2213593
_publ_section_title
Chlorido[4,5-dichloro-1,2-bis(2-pyridylcarboxamido)benzene(2--)](dimethylformamide)manganese(III)
_journal_coeditor_code           TK2151
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1503
_journal_page_last               m1505
_journal_paper_doi               10.1107/S1600536807019411
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Cl (C18 H10 Cl2 N4 O2) (C3 H7 N O)]'
_chemical_formula_moiety         'C21 H17 Cl3 Mn N5 O3'
_chemical_formula_sum            'C21 H17 Cl3 Mn N5 O3'
_chemical_formula_weight         548.69
_chemical_name_systematic
;
[1,2-Bis(2-pyridylcarboxamido)-4,5-
dichlorobenzene(2-)]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
_cell_angle_alpha                90
_cell_angle_beta                 108.785(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7467(16)
_cell_length_b                   14.308(2)
_cell_length_c                   16.102(2)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     2344.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT and SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 1.0
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15438
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.044
_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^)+(0.0449P)^2^+0.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                3367
_reflns_number_total             5379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2151.cif
_cod_data_source_block           I
_cod_original_cell_volume        2344.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213593
_cod_database_fobs_code          2213593