In-Depth Study on Chloride Abstractions from (NHC)Ir(COD)Cl Complexes
Sipos, Gellért; Gao, Pengchao; Foster, Daven; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto; Organometallics 36 (2017) 801–; doi:10.1021/acs.organomet.6b00864

data_4087026
_publ_section_title
;
 In-Depth Study on Chloride Abstractions from (NHC)Ir(COD)Cl Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              801
_journal_paper_doi               10.1021/acs.organomet.6b00864
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C56 H70 Ag Cl F3 Ir N2 O3 S, 1.5(C6 D6)'
_chemical_formula_sum            'C65 H70 Ag Cl D9 F3 Ir N2 O3 S'
_chemical_formula_weight         1369.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-02T08:13:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.514(2)
_cell_angle_beta                 89.168(2)
_cell_angle_gamma                65.300(2)
_cell_formula_units_Z            4
_cell_length_a                   16.7464(3)
_cell_length_b                   18.2332(5)
_cell_length_c                   20.9597(4)
_cell_measurement_reflns_used    38226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.123
_cell_measurement_theta_min      2.159
_cell_volume                     5813.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0345035
_diffrn_orient_matrix_UB_12      -0.0279331
_diffrn_orient_matrix_UB_13      0.0186391
_diffrn_orient_matrix_UB_21      -0.0298725
_diffrn_orient_matrix_UB_22      0.0058469
_diffrn_orient_matrix_UB_23      0.0258228
_diffrn_orient_matrix_UB_31      -0.0095348
_diffrn_orient_matrix_UB_32      -0.0319218
_diffrn_orient_matrix_UB_33      -0.0114593
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93445
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.684
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
       CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.146
_refine_diff_density_max         3.33
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1790
_refine_ls_number_reflns         25384
_refine_ls_number_restraints     619
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+28.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                21889
_reflns_number_total             25384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00864_si_003.cif
_cod_data_source_block           sg674
_cod_depositor_comments
'Adding full bibliography for 4087022--4087034.cif.'
_cod_database_code               4087026
_shelx_res_checksum              25004
_shelx_hkl_checksum              86780