μ-Oxido-bis({2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}iron(III)) methanol monosolvate dihydrate
Yan, Jia-Hao; Shen, Xiao-Ping; Zhou, Hu; Acta Crystallographica Section E 66 (2010) m1090–; doi:10.1107/S1600536810031533

data_2228154
_publ_section_title
;
 \m-Oxido-bis({2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}iron(III))
 methanol monosolvate dihydrate
;
_journal_coeditor_code           ZL2295
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1090
_journal_paper_doi               10.1107/S1600536810031533
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe2 (C20 H14 N2 O2)2 O], C H4 O, 2H2 O'
_chemical_formula_moiety         'C40 H28 Fe2 N4 O5, C H4 O, H4 O2'
_chemical_formula_sum            'C41 H36 Fe2 N4 O8'
_chemical_formula_weight         824.44
_chemical_melting_point          446.6
_chemical_name_systematic
;
\m-Oxido-bis({2,2'-[<i>o</i>-
phenylenebis(nitrilomethylidyne)]diphenolato}iron(III))
methanol monosolvate dihydrate
;
_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           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                116.60(3)
_cell_angle_beta                 110.50(3)
_cell_angle_gamma                93.80(3)
_cell_formula_units_Z            2
_cell_length_a                   13.042(3)
_cell_length_b                   13.249(3)
_cell_length_c                   13.724(3)
_cell_measurement_reflns_used    7899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9186
_cell_measurement_theta_min      2.7019
_cell_volume                     1914.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku <b>Model?</b> 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.8538
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0832P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                4753
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2228154
_cod_database_fobs_code          2228154