Chlorido[2,2'-[1,2-phenylenebis(nitrilomethanylylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III) methanol monosolvate
Lin, Hui; Wang, Jian-Gang; Shi, Hua-Tian; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 69 (2013) m404–; doi:10.1107/S1600536813016450

data_2238276
_publ_section_title
;
 Chlorido[2,2'-[1,2-phenylenebis(nitrilomethanylylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III)
 methanol monosolvate
;
_journal_coeditor_code           VN2073
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m404
_journal_paper_doi               10.1107/S1600536813016450
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C20 H14 N2 O2) Cl], C H4 O'
_chemical_formula_moiety         'C20 H14 Cl Mn N2 O2, C H4 O'
_chemical_formula_sum            'C21 H18 Cl Mn N2 O3'
_chemical_formula_weight         436.76
_chemical_name_systematic
'Chlorido[2,2'-[1,2-phenylenebis(nitrilomethanylylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III) methanol monosolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.8030(10)
_cell_angle_beta                 83.305(2)
_cell_angle_gamma                86.344(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4251(2)
_cell_length_b                   9.8341(2)
_cell_length_c                   13.3035(3)
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.38
_cell_volume                     945.58(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17011
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0419P)^2^+0.2015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3311
_reflns_number_total             4302
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2073.cif
_cod_data_source_block           I
_cod_database_code               2238276
_cod_database_fobs_code          2238276