Azido(methanol)[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamidato)]manganese(III)
Yuhua Feng; Daizheng Liao; Acta Crystallographica Section E 64 (2008) m68–m68; doi:10.1107/S1600536807059211

data_2217165
_publ_section_title
Azido(methanol)[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamidato)]manganese(III)
_journal_coeditor_code           LH2555
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m68
_journal_page_last               m68
_journal_paper_doi               10.1107/S1600536807059211
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C18 H12 N4 O2) (N3) (C H4 O)]'
_chemical_formula_moiety         'C19 H16 Mn N7 O3'
_chemical_formula_sum            'C19 H16 Mn N7 O3'
_chemical_formula_weight         445.33
_chemical_name_systematic
Azido(methanol)[N,N'-(o-phenylene)bis(pyridine-2-carboxamidato)]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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.115(2)
_cell_length_b                   9.4987(19)
_cell_length_c                   16.748(3)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.2
_cell_volume                     1917.0(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker (1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15658
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prim
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0859P)^2^+0.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                2957
_reflns_number_total             3406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2555.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217165
_cod_database_fobs_code          2217165