Syntheses of a Cp'ReS Derivative and More Complex Products
S. H. Pawlicki; B. C. Noll; J. A. Kanney; M. Rakowski DuBois; Inorganic Chemistry 42 (2003) 1556–1563; doi:10.1021/ic0206241

data_4313252
_publ_contact_author_address
;
Department of Chemistry
University of Colorado
Boulder, Co 80309-0215
USA
;
_publ_contact_author_email       Mary.Rakowski-dubois@Colorado.edu
_publ_contact_author_fax         303-492-0951
_publ_contact_author_name        'Dr. Mary Rakowski Dubois'
_publ_contact_author_phone       303-492-5039
_publ_section_title
;
 Syntheses of a Cp'ReS Derivative and More Complex Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1556
_journal_page_last               1563
_journal_paper_doi               10.1021/ic0206241
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H36 Cl10 Re2 S2'
_chemical_formula_weight         1115.55
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9740(6)
_cell_length_b                   8.1844(3)
_cell_length_c                   23.6931(8)
_cell_measurement_reflns_used    7363
_cell_measurement_temperature    409(2)
_cell_measurement_theta_max      31.497
_cell_measurement_theta_min      2.269
_cell_volume                     3480.3(2)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      137(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36878
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    7.855
_exptl_absorpt_correction_T_max  0.4060
_exptl_absorpt_correction_T_min  0.2171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta. Cryst.(1995), A51, 33-38'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.583
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.00015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         11523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+14.2850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                10296
_reflns_number_total             11523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206241_2.cif
_cod_data_source_block           bc448
_cod_database_code               4313252