A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site.
Lee, Yousoon; Abboud, Khalil A.; García-Serres, Ricardo; Murray, Leslie J.; Chemical communications (Cambridge, England) 52 (2016) 9295–9298; doi:10.1039/c6cc04671a

data_7124800
_publ_section_title
;
 A three-coordinate Fe(ii) center within a [3Fe-(\m3-S)] cluster that
 provides an accessible coordination site.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9295
_journal_page_last               9298
_journal_paper_doi               10.1039/c6cc04671a
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        n/a
_chemical_formula_moiety
'C45 H63 Br1.03 Fe3 N6 S, 0.47 (O1 C4 H8), (O1 C4 H8)'
_chemical_formula_sum            'C50.88 H74.76 Br1.03 Fe3 N6 O1.47 S'
_chemical_formula_weight         1075.92
_chemical_melting_point          ?
_chemical_name_common            n/a
_chemical_name_systematic        C47H67N6O0.5Br1S1Fe3
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-03 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.401(1)
_cell_angle_beta                 95.909(1)
_cell_angle_gamma                96.266(1)
_cell_formula_units_Z            2
_cell_length_a                   11.6510(3)
_cell_length_b                   12.6465(4)
_cell_length_c                   17.0493(5)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2473.99(12)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Bruker, 2014)'
_computing_publication_material  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Bruker, 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  0.0313
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62395
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.205
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.3074
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.9317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9547
_reflns_number_total             11378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04671a2.cif
_cod_data_source_block           ylee99
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'n/a' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7124800
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2014/6
_shelx_res_checksum              70692
_solvent_exptl_crystal_recrystallization_method 'hexanes and tetrahydrofuran'