Meta-Atom Behavior in Clusters Revealing Large Spin Ground States.
Hernández Sánchez, Raúl; Betley, Theodore A.; Journal of the American Chemical Society 137 (2015) 13949–13956; doi:10.1021/jacs.5b08962

data_4129640
_publ_section_title
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 Meta-Atom Behavior in Clusters Revealing Large Spin Ground States.
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_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13949
_journal_page_last               13956
_journal_paper_doi               10.1021/jacs.5b08962
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C72 H92 Fe6 N15'
_chemical_formula_weight         1502.71
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.0295(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0976(11)
_cell_length_b                   16.3769(7)
_cell_length_c                   17.8356(7)
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.413
_cell_measurement_theta_min      4.533
_cell_volume                     6643.5(5)
_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       'three-cricle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.40651
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            82948
_diffrn_reflns_theta_full        14.72
_diffrn_reflns_theta_max         14.72
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.9027
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.014
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+1.8154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                5648
_reflns_number_total             6809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b08962_si_002.cif
_cod_data_source_block           s630kev
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129640