A [3Fe-3S](3+) cluster with exclusively μ-sulfide donors.
Lee, Yousoon; Jeon, Ie-Rang; Abboud, Khalil A.; García-Serres, Ricardo; Shearer, Jason; Murray, Leslie J.; Chemical communications (Cambridge, England) 52 (2016) 1174–1177; doi:10.1039/c5cc07813j

data_7118355
_publ_section_title
;
 A [3Fe-3S](3+) cluster with exclusively \m-sulfide donors.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1174
_journal_page_last               1177
_journal_paper_doi               10.1039/c5cc07813j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C69 H87 Fe3 N6 S3'
_chemical_formula_weight         1264.17
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_c                   12.6713(8)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
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_cell_volume                     3113.6(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_number            48177
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.396
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       needles
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.075
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_refine_diff_density_max         0.608
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_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.6048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1938
_reflns_number_total             2495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07813j2.cif
_cod_data_source_block           ylee71
_cod_original_cell_volume        3113.6(4)
_cod_database_code               7118355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              85872
_shelx_hkl_checksum              22321