Thermally Persistent High-Spin Ground States in Octahedral Iron Clusters.
Sánchez, Raúl Hernández; Betley, Theodore A.; Journal of the American Chemical Society 140 (2018) 16792–16806; doi:10.1021/jacs.8b10181

data_4133448
_publ_section_title
;
 Thermally Persistent High-Spin Ground States in Octahedral Iron Clusters.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16792
_journal_page_last               16806
_journal_paper_doi               10.1021/jacs.8b10181
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C86 H76 B F24 Fe6 N12 O2'
_chemical_formula_weight         2111.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                94.5275(8)
_cell_angle_beta                 91.9082(8)
_cell_angle_gamma                100.8156(8)
_cell_formula_units_Z            2
_cell_length_a                   13.1308(6)
_cell_length_b                   14.3903(7)
_cell_length_c                   22.4509(11)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.096
_cell_measurement_theta_min      4.675
_cell_volume                     4148.9(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with 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  0.0852
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44582
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2138
_exptl_crystal_size_max          0.05
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.255
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14764
_refine_ls_number_restraints     443
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0644P)^2^+8.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                9000
_reflns_number_total             14764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b10181_si_002.cif
_cod_data_source_block           rhs250a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4133448