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_4116312
_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
;
_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        'Y. Zang / Prof. Que'
_chemical_formula_sum            'C50 H64 Cl2 Fe2 N8 O12'
_chemical_formula_weight         1151.69
_chemical_name_common            40215
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.222(3)
_cell_length_b                   14.062(3)
_cell_length_c                   14.818(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2540.5(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.227
_diffrn_reflns_av_sigmaI/netI    0.2413
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7781
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       Wedge
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.270l
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_obs          0.0656
_refine_ls_shift/esd_max         -0.026
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+5.0199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1767
_refine_ls_wR_factor_obs         0.1468
_reflns_number_observed          3086
_reflns_number_total             4814
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983615t_1.cif
_cod_data_source_block           40215
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+5.0199P] 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^)+(0.0517P)^2^+5.0199P] 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        2540.5(9)
_cod_database_code               4116312