Reactions of Cyclometalated Oxazoline Half-Sandwich Complexes of Iridium and Ruthenium with Alkynes and CO
Davies, David L.; Al-Duaij, Omar; Fawcett, John; Singh, Kuldip; Organometallics 29 (2010) 1413–; doi:10.1021/om901088v

data_4067711
_publ_section_title
;
 Reactions of Cyclometalated Oxazoline Half-Sandwich Complexes of Iridium
 and Ruthenium with Alkynes and CO
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1413
_journal_paper_doi               10.1021/om901088v
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C23 H30 Ir N2 O, F6 P'
_chemical_formula_sum            'C23 H30 F6 Ir N2 O P'
_chemical_formula_weight         687.66
_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                 95.196(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.528(4)
_cell_length_b                   12.890(2)
_cell_length_c                   15.351(3)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.08
_cell_volume                     5030.6(15)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19090
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.435
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 15384 reflections (SADABS); Rint 0.104 before 
correction and 0.032 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0434P)^2^+0.5744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4476
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901088v_si_001.cif
_cod_data_source_block           04136
_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        5030.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067711