Aquachlorido[4,4'-dimethyl-<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamidato)]manganese(III) dimethylformamide solvate
Li Yang; Zhaoqiong Jiang; Xiang-Ge Zhou; Acta Crystallographica Section E 63 (2007) m3055–m3055; doi:10.1107/S1600536807054517

data_2216286
_publ_section_title
;Aquachlorido[4,4'-dimethyl-<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamidato)]manganese(III)
 dimethylformamide solvate
;
_journal_coeditor_code           BT2573
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3055
_journal_page_last               m3055
_journal_paper_doi               10.1107/S1600536807054517
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C20 H16 N4 O2) Cl (H2 O)], C3 H7 N O'
_chemical_formula_moiety         'C20 H18 Cl Mn N4 O3, C3 H7 N O'
_chemical_formula_sum            'C23 H25 Cl Mn N5 O4'
_chemical_formula_weight         525.87
_chemical_name_systematic
;
Aquachlorido[4,4'-dimethyl-N,N'-(o-phenylene)bis(pyridine-2-
carboxamidato)]manganese(III) dimethylformamide solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.892(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7182(15)
_cell_length_b                   15.503(2)
_cell_length_c                   14.0158(19)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2508.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1997)'
_computing_publication_material  'SHELXTL  (Bruker, 1997)'
_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 0.995
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16639
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9238
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                2687
_reflns_number_total             5805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2573.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216286
_cod_database_fobs_code          2216286