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_4313253
_publ_contact_author_address
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Department of Chemistry
University of Colorado
Boulder, Co 80309-0215
USA
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_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
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 Syntheses of a Cp'ReS Derivative and More Complex Products
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_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            'C13 H21 Re S3'
_chemical_formula_weight         459.68
_chemical_name_systematic
;
  ?
;
_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                77.748(2)
_cell_angle_beta                 74.050(2)
_cell_angle_gamma                69.677(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1831(8)
_cell_length_b                   9.6456(9)
_cell_length_c                   9.6471(9)
_cell_measurement_reflns_used    5151
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      31.496
_cell_measurement_theta_min      2.271
_cell_volume                     763.98(12)
_computing_cell_refinement       'Bruker 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      142(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8306
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    8.340
_exptl_absorpt_correction_T_max  0.1083
_exptl_absorpt_correction_T_min  0.0653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51. 33-38'
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.48
_refine_diff_density_max         3.631
_refine_diff_density_min         -5.887
_refine_diff_density_rms         0.426
_refine_ls_extinction_coef       0.060(3)
_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   1.115
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0965P)^2^+1.9221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                4342
_reflns_number_total             4458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206241_3.cif
_cod_data_source_block           bc453
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4313253