μ-Oxido-bis({4,4'-dibromo-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}manganese(III))
Liu, Ying; Dou, Jianmin; Niu, Meiju; Zhang, Xianxi; Acta Crystallographica Section E 63 (2007) m2771–m2771; doi:10.1107/S1600536807051008

data_2215829
_publ_section_title
\m-Oxido-bis({4,4'-dibromo-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}manganese(III))
_journal_coeditor_code           BX2108
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2771
_journal_page_last               m2771
_journal_paper_doi               10.1107/S1600536807051008
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 (C16 H12 Br2 N2 O2)2 O]'
_chemical_formula_moiety         'C32 H24 Br4 Mn2 N4 O5'
_chemical_formula_sum            'C32 H24 Br4 Mn2 N4 O5'
_chemical_formula_weight         974.07
_chemical_name_systematic
;
\m-Oxido-bis({4,4'-dibromo-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}manganese(III))
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.720(4)
_cell_length_b                   14.066(3)
_cell_length_c                   11.750(2)
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.99
_cell_volume                     3424.5(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11498
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.451
_exptl_absorpt_correction_T_max  0.3802
_exptl_absorpt_correction_T_min  0.2028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0592
_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^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                2262
_reflns_number_total             3164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2108.cif
_cod_data_source_block           I
_cod_database_code               2215829
_cod_database_fobs_code          2215829