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_4129641
_publ_section_title
;
 Meta-Atom Behavior in Clusters Revealing Large Spin Ground States.
;
_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            'C68 H98 Fe6 N15 O2'
_chemical_formula_weight         1492.71
_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
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.499(2)
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_cell_length_c                   17.0814(16)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.070
_cell_measurement_theta_min      4.860
_cell_volume                     6668.2(11)
_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'
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_diffrn_reflns_limit_h_max       26
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_diffrn_reflns_number            48933
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_exptl_absorpt_coefficient_mu    1.328
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_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.20
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_refine_ls_R_factor_all          0.0247
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+8.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                5330
_reflns_number_total             5903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b08962_si_002.cif
_cod_data_source_block           rhs310b_a
_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 
;
_cod_original_cell_volume        6668.1(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129641