Alkyl and Aryl Compounds of Rhodium(III) and Iridium(III) Supported by 4,4‘-Di-tert-butyl-2,2‘-bipyridyl
Sau, Yiu-Keung; Chan, Ka-Wang; Zhang, Qian-Feng; Williams, Ian D.; Leung, Wa-Hung; Organometallics 26 (2007) 6338–; doi:10.1021/om7006216

data_4073781
_publ_section_title
;
 Alkyl and Aryl Compounds of Rhodium(III) and Iridium(III) Supported by
 4,4&#x2018;-Di-tert-butyl-2,2&#x2018;-bipyridyl
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6338
_journal_paper_doi               10.1021/om7006216
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C53 H67 Ag3 F9 Ir N2 O11 S3'
_chemical_formula_weight         1691.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.302(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.930(12)
_cell_length_b                   13.750(4)
_cell_length_c                   22.523(7)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.32
_cell_volume                     12047(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      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  0.1682
_diffrn_reflns_av_sigmaI/netI    0.2294
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            0.32
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                4738
_reflns_number_total             10539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006216-file006.cif
_cod_data_source_block           kevin49
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        12047(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4073781