Synthesis of a Heptanuclear Rhenium-Iridium Carbido Carbonyl Cluster and of (Triphenylphosphine)gold(I) Derivatives
Linqing Ma; Udo Brand; John R. Shapley; Inorganic Chemistry 37 (1998) 3060–3065; doi:10.1021/ic9706109

data_4322843
_publ_section_title
;
 Synthesis of a Heptanuclear Rhenium-Iridium Carbido Carbonyl Cluster and
 of (Triphenylphosphine)gold(I) Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3060
_journal_page_last               3065
_journal_paper_doi               10.1021/ic9706109
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C82 H52 Au2 Cl2 Ir O20 P3 Re6'
_chemical_formula_weight         3224.38
_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
_cell_angle_alpha                74.2510(10)
_cell_angle_beta                 82.0580(10)
_cell_angle_gamma                70.3060(10)
_cell_formula_units_Z            2
_cell_length_a                   13.11820(10)
_cell_length_b                   15.18060(10)
_cell_length_c                   23.4061(3)
_cell_measurement_temperature    198(2)
_cell_volume                     4218.13(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27324
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_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    13.793
_exptl_absorpt_correction_T_max  0.2063
_exptl_absorpt_correction_T_min  0.0169
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
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_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.00023(2)
_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_all   1.014
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_refine_ls_R_factor_obs          0.0426
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_refine_ls_shift/esd_mean        0.124
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+100.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1387
_refine_ls_wR_factor_obs         0.1114
_reflns_number_observed          15430
_reflns_number_total             18914
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706109.cif
_cod_data_source_block           u12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+100.7129P] 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^)+(0.0632P)^2^+100.7129P] 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        4218.14(7)
_cod_database_code               4322843