Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New Monoanionic SNS Thiolate Ligand.
Das, Uttam K.; Daifuku, Stephanie L.; Gorelsky, Serge I.; Korobkov, Ilia; Neidig, Michael L.; Le Roy, Jennifer J.; Murugesu, Muralee; Baker, R. Tom; Inorganic chemistry 55 (2016) 987–997; doi:10.1021/acs.inorgchem.5b02833

data_4344579
_publ_section_title
;
 Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New
 Monoanionic SNS Thiolate Ligand.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              987
_journal_page_last               997
_journal_paper_doi               10.1021/acs.inorgchem.5b02833
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C59.5 H49.5 Cl4.5 F6 Fe3 N4 O6 S10'
_chemical_formula_weight         1678.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                94.993(2)
_cell_angle_beta                 98.271(2)
_cell_angle_gamma                98.650(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1391(3)
_cell_length_b                   15.2828(4)
_cell_length_c                   22.8885(7)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.38
_cell_volume                     3448.38(18)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69142
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1702
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.373
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17133
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1338P)^2^+5.7289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                10287
_reflns_number_total             17133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02833_si_002.cif
_cod_data_source_block           tb085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3448.38(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.50 H49.50 Cl4.50 F6 Fe3 N4 O6 S10'
_cod_database_code               4344579