Bis{2,4-dibromo-6-[(2-oxidoethylimino)methyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}manganese(IV) methanol hemisolvate monohydrate
Jiang Gang-Biao; Zhang, Shu-Hua; Zeng, Ming-Hua; Acta Crystallographica Section E 63 (2007) m2418–m2419; doi:10.1107/S1600536807041037

data_2215194
_publ_section_title
;Bis{2,4-dibromo-6-[(2-oxidoethylimino)methyl]phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}manganese(IV)
 methanol hemisolvate monohydrate
;
_journal_coeditor_code           KP2132
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2418
_journal_page_last               m2419
_journal_paper_doi               10.1107/S1600536807041037
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C18 H14 Br4 Mn N2 O4, 0.5C H4 O, H2 O'
_chemical_formula_sum            'C18.4 H18 Br4 Mn N2 O5.5'
_chemical_formula_weight         730.89
_chemical_name_systematic
;Bis{2,4-dibromo-6-[(2-oxidoethylimino)methyl]phenolato-\k^3^O,N,O'}manganese(IV)
methanol
 hemisolvate monohydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.286(4)
_cell_length_b                   32.908(5)
_cell_length_c                   11.1681(17)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.48
_cell_volume                     9661(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8149
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    7.198
_exptl_absorpt_correction_T_max  0.4546
_exptl_absorpt_correction_T_min  0.3574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.385
_refine_ls_abs_structure_details 'Flack (1983), 1669 Friedel pairs'
_refine_ls_abs_structure_Flack   0.045(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0654P)^2^+43.5887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                3143
_reflns_number_total             4075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2132.cif
_cod_data_source_block           I
_cod_original_cell_volume        9661(2)
_cod_original_formula_sum        'C18.4 H18 Br4 Mn1 N2 O5.5'
_cod_database_code               2215194
_cod_database_fobs_code          2215194