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_4313251
_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            'C66 H116 Cl8 O3 Re4 S10'
_chemical_formula_weight         2306.59
_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                 116.079(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9069(7)
_cell_length_b                   38.048(2)
_cell_length_c                   16.0079(7)
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30.571
_cell_measurement_theta_min      2.212
_cell_volume                     8154.9(7)
_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      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.111
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            86657
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51. 31-38.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.041
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         16681
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+1.9111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                11067
_reflns_number_total             16681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206241_1.cif
_cod_data_source_block           bc451sq
_cod_database_code               4313251