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_4077043
_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            'C25 H33 F12 Ir N5 O P2 S'
_chemical_formula_weight         933.76
_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             2002-03-14
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                61.49(3)
_cell_angle_beta                 75.105(19)
_cell_angle_gamma                68.503(18)
_cell_formula_units_Z            2
_cell_length_a                   12.500(2)
_cell_length_b                   12.837(4)
_cell_length_c                   13.093(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.454
_cell_measurement_theta_min      10.349
_cell_volume                     1709.0(10)
_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  0.0149
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8189
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_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        8.934
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
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_exptl_crystal_colour            'transparent colorless'
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular rod'
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
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_refine_ls_number_reflns         7831
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_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0408
_refine_ls_R_factor_obs          0.0408
_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^)+(0.0678P)^2^+0.9425P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_obs         0.1032
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                6621
_reflns_number_observed          6621
_reflns_number_total             7831
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020476m.cif
_cod_data_source_block           TYKN1B
_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 (50
times).

'_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 (94 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1709.0(9)
_cod_database_code               4077043