Peraurated nickel carbide carbonyl clusters: the cationic [Ni6(C)(CO)8(AuPPh3)8](2+) monocarbide and the [Ni12(C)(C2)(CO)17(AuPPh3)3](-) anion containing one carbide and one acetylide unit.
Bortoluzzi, Marco; Ciabatti, Iacopo; Femoni, Cristina; Hayatifar, Mohammad; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13471–13475; doi:10.1039/c4dt01849d

data_7032346
_publ_section_title
;
 Peraurated nickel carbide carbonyl clusters: the cationic
 [Ni6(C)(CO)8(AuPPh3)8](2+) monocarbide and the
 [Ni12(C)(C2)(CO)17(AuPPh3)3](-) anion containing one carbide and one
 acetylide unit.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13471
_journal_page_last               13475
_journal_paper_doi               10.1039/c4dt01849d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C153 H120 Au8 B2 F8 Ni6 O8 P8'
_chemical_formula_weight         4435.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.337(3)
_cell_length_b                   23.337(3)
_cell_length_c                   14.2514(18)
_cell_measurement_reflns_used    8521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1165
_cell_measurement_theta_min      2.256
_cell_volume                     7761.5(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2047
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54146
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    8.381
_exptl_absorpt_correction_T_max  0.4878
_exptl_absorpt_correction_T_min  0.3474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1197 (selected reflections only, before parameter refinement)
 R(int) = 0.0722 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.463
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                3524
_reflns_number_total             6843
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031833
_cod_data_source_file            c4dt01849d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        7761.3(17)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7032346