Facile generation of iridium PCcarbeneP pincer complexes via water elimination from an alcohol proligand
Sung, Simon; Young, Rowan Drury; Dalton Trans.  (2017) –; doi:10.1039/C7DT03690F

data_7044522
_publ_section_title
;
 Facile generation of iridium PCcarbeneP pincer complexes via water
 elimination from an alcohol proligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03690F
_journal_year                    2017
_chemical_formula_moiety         'C46 H43 Cl2 Ir1 O1 P2'
_chemical_formula_sum            'C46 H43 Cl2 Ir O P2'
_chemical_formula_weight         936.92
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-18
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2017-10-20 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.099(3)
_cell_angle_beta                 99.829(3)
_cell_angle_gamma                112.011(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5803(9)
_cell_length_b                   13.0617(14)
_cell_length_c                   15.0671(17)
_cell_measurement_reflns_used    38158
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.546
_cell_measurement_theta_min      2.098
_cell_volume                     1897.2(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38158
_diffrn_reflns_theta_full        27.546
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.098
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.781
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0900
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.0008649
_refine_ls_shift/su_mean         0.0000112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ +16.18P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0788
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7867
_reflns_number_total             8740
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.67
_oxford_diffrn_Wilson_scale      6.13
_oxford_refine_ls_r_factor_ref   0.0395
_oxford_refine_ls_scale          0.4016(3)
_oxford_reflns_number_all        8714
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title CCDC_1568124_Intermediate_VII
_cod_data_source_file            c7dt03690f2.cif
_cod_data_source_block           IntermediateVII
_cod_original_cell_volume        1897.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H43 Cl2 Ir1 O1 P2'
_cod_database_code               7044522