Formation of Ethylene-Bridged Dinuclear IrIIISpecies via M−C Coupling of IrIIand IrII(ethene)
de Bruin, Bas; Thewissen, Simone; Yuen, Tsi-Wai; Peters, Theo P. J.; Smits, Jan M. M.; Gal, Anton W.; Organometallics 21 (2002) 4312–; doi:10.1021/om020476m

data_4077044
_publ_section_title
;
 Formation of Ethylene-Bridged Dinuclear IrIIISpecies via M&#x2212;C
 Coupling of IrIIand IrII(ethene)
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4312
_journal_paper_doi               10.1021/om020476m
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C50 H61 F24 Ir2 N11 P4'
_chemical_formula_weight         1780.38
_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_date             2002-05-28
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                73.115(8)
_cell_angle_beta                 80.005(8)
_cell_angle_gamma                73.965(8)
_cell_formula_units_Z            2
_cell_length_a                   12.1371(10)
_cell_length_b                   14.9716(12)
_cell_length_c                   19.096(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.084
_cell_measurement_theta_min      10.232
_cell_volume                     3174.7(5)
_computing_data_collection
;
CAD4 EXPRESS (Enraf-Nonius, 1994)
;
_computing_data_reduction
;
local programs (Smits et al., 1988),
profile analysis (Lehman & Larsen, 1974, Grant & Gabe, 1978),
EMPABS (North et al., 1968)
;
_computing_molecular_graphics
;
PLUTON (Spek, 1993),
PLATON (Spek, 1990, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       \w/2\q-scan
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15112
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        12.562
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.404
_exptl_absorpt_correction_T_max  1.209
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   experimental
_exptl_crystal_colour            'transparent colourless'
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular rod'
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         14554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0379
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+6.2107P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0966
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_obs         0.0882
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                11003
_reflns_number_observed          11003
_reflns_number_total             14554
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020476m.cif
_cod_data_source_block           TYUEN2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (101
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (196 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4077044