Stepwise Formation of Tetra- and Hexanuclear Iridium and Rhodium Complexes Containing Oxalato Ligands
Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Weng, Lin-Hong; Jin, Guo-Xin; Organometallics 26 (2007) 5848–; doi:10.1021/om700691u

data_4073866
_publ_section_title
;
 Stepwise Formation of Tetra- and Hexanuclear Iridium and Rhodium
 Complexes Containing Oxalato Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5848
_journal_paper_doi               10.1021/om700691u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C108 H114 F18 Ir6 N12 O30 S6'
_chemical_formula_weight         3747.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :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            32
_cell_length_a                   50.627(10)
_cell_length_b                   50.627(10)
_cell_length_c                   50.627(10)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.072
_cell_measurement_theta_min      2.380
_cell_volume                     129762(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1210
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_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            74734
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        3.34
_exptl_absorpt_coefficient_mu    5.061
_exptl_absorpt_correction_T_max  0.4309
_exptl_absorpt_correction_T_min  0.3120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             57792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.693
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4793
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_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3080
_reflns_number_total             4793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700691u-file005.cif
_cod_data_source_block           f70308b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        129762(43)
_cod_original_sg_symbol_H-M      Fd-3c
_cod_database_code               4073866