Octahedral co-carbide carbonyl clusters decorated by [AuPPh₃]⁺ fragments: synthesis, structural isomerism, and aurophilic interactions of Co₆C(CO)₁₂(AuPPh₃)₄.
Ciabatti, Iacopo; Femoni, Cristina; Hayatifar, Mohammad; Iapalucci, Maria Carmela; Ienco, Andrea; Longoni, Giuliano; Manca, Gabriele; Zacchini, Stefano; Inorganic chemistry 53 (2014) 9761–9770; doi:10.1021/ic501346a

data_4341037
_publ_section_title
;
 Octahedral co-carbide carbonyl clusters decorated by
 [AuPPh&#x2083;]&#x207A; fragments: synthesis, structural isomerism, and
 aurophilic interactions of
 Co&#x2086;C(CO)&#x2081;&#x2082;(AuPPh&#x2083;)&#x2084;.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9761
_journal_page_last               9770
_journal_paper_doi               10.1021/ic501346a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C70.5 H49 Au2 Co6 O12 P3'
_chemical_formula_weight         1928.52
_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                90.154(4)
_cell_angle_beta                 93.606(4)
_cell_angle_gamma                110.442(4)
_cell_formula_units_Z            2
_cell_length_a                   11.009(4)
_cell_length_b                   13.736(5)
_cell_length_c                   23.556(8)
_cell_measurement_reflns_used    5562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8675
_cell_measurement_theta_min      2.267
_cell_volume                     3330(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0911
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33698
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.977
_exptl_absorpt_correction_T_max  0.4883
_exptl_absorpt_correction_T_min  0.4126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1502 (selected reflections only, before parameter refinement)
 R(int) = 0.0719 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.291
_refine_diff_density_min         -1.865
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                8407
_reflns_number_total             12995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501346a_si_002.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341033--4341037.cif.
;
_cod_original_cell_volume        3330.2(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70.50 H49 Au2 Co6 O12 P3'
_cod_database_code               4341037