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_4341034
_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            'C89 H68 Au4 Co6 O13 P4'
_chemical_formula_weight         2610.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.652(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.229(3)
_cell_length_b                   14.397(3)
_cell_length_c                   42.721(8)
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.743
_cell_measurement_theta_min      2.217
_cell_volume                     8751(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.3096
_diffrn_reflns_av_unetI/netI     0.2229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            59375
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    7.916
_exptl_absorpt_correction_T_max  0.4763
_exptl_absorpt_correction_T_min  0.3640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1183 (selected reflections only, before parameter refinement)
 R(int) = 0.0664 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00302(16)
_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   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10698
_refine_ls_number_restraints     580
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.1253
_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^)+(0.0842P)^2^+442.8563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.3134
_reflns_number_gt                4869
_reflns_number_total             10698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501346a_si_002.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4341034