Oxidative Coupling in the Reaction of TpMe2Ir(2,3-dimethylbutadiene) with Diphenylacetylene
Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt; Organometallics 26 (2007) 1900–; doi:10.1021/om060967x

data_4072711
_publ_section_title
;
 Oxidative Coupling in the Reaction of TpMe2Ir(2,3-dimethylbutadiene) with
 Diphenylacetylene
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1900
_journal_paper_doi               10.1021/om060967x
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C37 H45 B Ir N7'
_chemical_formula_sum            'C37 H45 B Ir N7'
_chemical_formula_weight         790.81
_chemical_name_common            'compound 3.solv'
_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                90.97(2)
_cell_angle_beta                 111.84(2)
_cell_angle_gamma                95.65(2)
_cell_formula_units_Z            2
_cell_length_a                   11.918(6)
_cell_length_b                   12.520(19)
_cell_length_c                   14.069(14)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.3
_cell_volume                     1936(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Smart APEX CCD 3-axis system'
_diffrn_measurement_method       '\w rotations with narrow scan frames'
_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  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24174
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    3.481
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.027
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                4334
_reflns_number_total             6510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060967xsi20070126_104934.cif
_cod_data_source_block           3solv-816
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072711