Coordination of cyclo-Octasulfur and cyclo-Heptaselenium to Dinuclear Rhenium(I) Systems
Alessia Bacchi; Walter Baratta; Fausto Calderazzo; Fabio Marchetti; Giancarlo Pelizzi; Inorganic Chemistry 41 (2002) 3894–3900; doi:10.1021/ic025570+

data_4327537
_publ_contact_author
;
        Walter Baratta
        Dipartimento di Scienze e Tecnologie Chimiche
        Universit\`a di Udine
        Via Cotonificio, 108
        33100 Udine
        Italy
;
_publ_contact_author_email       inorg@dstc.uniud.it
_publ_contact_author_fax         '+39 0432 558803'
_publ_contact_author_phone       '+39 0432 558889'
_publ_section_title
;
 Coordination of cyclo-Octasulfur and cyclo-Heptaselenium to Dinuclear
 Rhenium(I) Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3894
_journal_page_last               3900
_journal_paper_doi               10.1021/ic025570+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_iupac          Re2(\m-I)2(CO)6Se7.0.5C7H16
_chemical_formula_moiety         'C9.50 H8 I2 O6 Re2 Se7'
_chemical_formula_sum            'C9.5 H8 I2 O6 Re2 Se7'
_chemical_formula_weight         1397.08
_chemical_name_systematic
; 
Dirhenium(i)di-\m-iodide-hexacarbonyl(cyclo-heptaselenium).0.5 heptane
 solvate
;
_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_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                105.66(6)
_cell_angle_beta                 95.85(6)
_cell_angle_gamma                104.15(4)
_cell_formula_units_Z            2
_cell_length_a                   10.468(6)
_cell_length_b                   10.823(10)
_cell_length_c                   11.699(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14444
_cell_measurement_theta_min      8
_cell_volume                     1217.3(16)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7105
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    22.959
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.6
_exptl_crystal_density_diffrn    3.812
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.38_mm
_exptl_crystal_size_mid          0.29_mm
_exptl_crystal_size_min          0.24_mm
_refine_diff_density_max         3.978
_refine_diff_density_min         -3.782
_refine_diff_density_rms         0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.954
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         7104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_obs          0.0573
_refine_ls_shift/esd_max         -0.644
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1794
_refine_ls_wR_factor_obs         0.1552
_reflns_number_observed          4422
_reflns_number_total             7105
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0255702B_s1.cif
_cod_data_source_block           bws5new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1281P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1217.3(15)
_cod_original_formula_sum        'C9.50 H8 I2 O6 Re2 Se7'
_cod_database_code               4327537