μ-Oxido-bis({4,4'-dibromo-2,2'-ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}iron(III))
Meng, Qingguo; Wang, Lintong; Liu, Yanzhen; Pang, Yan; Acta Crystallographica Section E 64 (2008) m63–m63; doi:10.1107/S1600536807063143

data_2217080
_publ_section_title
\m-Oxido-bis({4,4'-dibromo-2,2'-ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}iron(III))
_journal_coeditor_code           HB2647
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m63
_journal_page_last               m63
_journal_paper_doi               10.1107/S1600536807063143
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe2 (C16 H12 Br2 N2 O2)2 O]'
_chemical_formula_moiety         'C32 H24 Br4 Fe2 N4 O5'
_chemical_formula_sum            'C32 H24 Br4 Fe2 N4 O5'
_chemical_formula_weight         975.89
_chemical_name_systematic
;
\m-Oxido-bis({4,4'-dibromo-2,2'-ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}iron(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.094(2)
_cell_length_b                   13.8168(18)
_cell_length_c                   11.9619(12)
_cell_measurement_reflns_used    3182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.97
_cell_volume                     3486.3(7)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11548
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2257
_reflns_number_total             3182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2647.cif
_cod_data_source_block           I
_cod_database_code               2217080
_cod_database_fobs_code          2217080