Substitution of the Terminal Chloride Ligands of [Re6S8Cl6]4- with Triethylphosphine: Photophysical and Electrochemical Properties of a New Series of [Re6S8]2+ Based Clusters
Lisa F. Szczepura; David L. Cedeño; Dean B. Johnson; Robert McDonald; Stanley A. Knott; Kristen M. Jeans; Jessica L. Durham; Inorganic Chemistry 49 (2010) 11386–11394; doi:10.1021/ic101348h

data_4317291
_publ_section_title
;
 Substitution of the Terminal Chloride Ligands of [Re6S8Cl6]4- with
 Triethylphosphine: Photophysical and Electrochemical Properties of a New
 Series of [Re6S8]2+ Based Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11386
_journal_page_last               11394
_journal_paper_doi               10.1021/ic101348h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H45 Cl3 P3 Re6 S8, C16 H36 N, 2(C7 H8)'
_chemical_formula_sum            'C48 H97 Cl3 N P3 Re6 S8'
_chemical_formula_weight         2261.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0875(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4423(10)
_cell_length_b                   10.3485(7)
_cell_length_c                   21.2933(14)
_cell_measurement_reflns_used    7453
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.19
_cell_volume                     3389.4(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28379
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    11.138
_exptl_absorpt_correction_T_max  0.4694
_exptl_absorpt_correction_T_min  0.1752
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         15250
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                13045
_reflns_number_total             15250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101348h_si_002_2.cif
_cod_data_source_block           isu0802
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4317291