Synthesis and Structures of Iridium‒Gold Carbonyl Cluster Compounds Containing Methyl and σ-Aryl Ligands
Adams, Richard D.; Chen, Mingwei; Organometallics 31 (2012) 6457–; doi:10.1021/om300678c

data_4079325
_publ_section_title
;
 Synthesis and Structures of Iridium--Gold Carbonyl Cluster Compounds
 Containing Methyl and \s-Aryl Ligands
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6457
_journal_paper_doi               10.1021/om300678c
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C111 H88 Au4 Ir4 O9 P4'
_chemical_formula_weight         3246.36
_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                75.375(2)
_cell_angle_beta                 74.007(2)
_cell_angle_gamma                75.261(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8353(15)
_cell_length_b                   19.656(2)
_cell_length_c                   19.870(2)
_cell_measurement_reflns_used    5378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.19
_cell_volume                     4925.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70786
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    11.436
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.162
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         17428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                13493
_reflns_number_total             17428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300678c_si_002.cif
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4925.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079325