Complexes with FeIII2(μ-O)(μ-OH), FeIII2(μ-O)2, and [FeIII3(μ2-O)3] Cores: Structures, Spectroscopy, and Core Interconversions
Hui Zheng; Yan Zang; Yanhong Dong; Victor G. Young; Lawrence Que; Journal of the American Chemical Society 121 (1999) 2226–2235; doi:10.1021/ja983615t

data_4116316
_publ_section_title
;
 Complexes with FeIII2(\m-O)(\m-OH), FeIII2(\m-O)2, and [FeIII3(\m2-O)3]
 Cores: Structures, Spectroscopy, and Core Interconversions
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2226
_journal_page_last               2235
_journal_paper_doi               10.1021/ja983615t
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'Prof. Que / H. Zheng'
_chemical_formula_sum            'C124 H136 B2 Cl Fe3 N14 O7'
_chemical_formula_weight         2159.09
_chemical_name_common            98094
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.625(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5756(1)
_cell_length_b                   14.4026(2)
_cell_length_c                   31.4563(1)
_cell_measurement_temperature    173(2)
_cell_volume                     11158.89(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40072
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.902281
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       Block
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         19102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_obs          0.0656
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.3144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          14344
_reflns_number_total             19102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983615t_5.cif
_cod_data_source_block           98094
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.3144P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.3144P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11158.9(2)
_cod_database_code               4116316