Crystal and electronic structure of a hexacarbonyldiiron cluster tethered to naphthalene-2-thiolate ligands
Mebi, Charles; Gerasimchuk, Nikolay; Labrecque, Jordan; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618000712

data_2020964
_publ_section_title
;
 Crystal and electronic structure of a hexacarbonyldiiron cluster tethered
 to naphthalene-2-thiolate ligands
;
_journal_coeditor_code           FN3252
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618000712
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Fe2 (C10 H7 S1)2 (C O)6]'
_chemical_formula_moiety         'C26 H14 Fe2 O6 S2'
_chemical_formula_sum            'C26 H14 Fe2 O6 S2'
_chemical_formula_weight         598.19
_chemical_name_common            'BINAP + dithio'
_chemical_name_systematic
Bis(\m-naphthalene-2-thiolato-\k^2^<i>S</i>:<i>S</i>)bis(tricarbonyliron)(<i>Fe</i>---<i>Fe</i>)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_length_b                   16.1771(7)
_cell_length_c                   24.5865(11)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      2.17
_cell_volume                     3743.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2017)
;
_computing_publication_material
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SHELXTL (Bruker, 2017)
;
_computing_structure_refinement
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SHELXTL (Bruker, 2017)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2017)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '4 omega scans = full sphere'
_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  0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_min         0.886
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Blessing (1995) and <i>SADABS</i> (Sheldrick, 1999)]
;
_exptl_crystal_colour            orange-red
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_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.207
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         18799
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.6114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                14329
_reflns_number_total             18799
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code 2020964