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_4087033
_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         'C62 H78 Ag Cl Ir N2, F6 P, 2.5(C7 H8)'
_chemical_formula_sum            'C79.5 H98 Ag Cl F6 Ir N2 P'
_chemical_formula_weight         1562.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-04T08:55:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.763(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1884(9)
_cell_length_b                   15.3320(8)
_cell_length_c                   30.0582(17)
_cell_measurement_reflns_used    2679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.69
_cell_measurement_theta_min      2.734
_cell_volume                     7755.0(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0034398
_diffrn_orient_matrix_UB_12      -0.0096109
_diffrn_orient_matrix_UB_13      0.0514069
_diffrn_orient_matrix_UB_21      -0.0758061
_diffrn_orient_matrix_UB_22      -0.0561798
_diffrn_orient_matrix_UB_23      -0.0099863
_diffrn_orient_matrix_UB_31      0.0512154
_diffrn_orient_matrix_UB_32      -0.0826705
_diffrn_orient_matrix_UB_33      0.0008167
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_unetI/netI     0.2491
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45675
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.628
_diffrn_reflns_theta_max         67.628
_diffrn_reflns_theta_min         2.746
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.255
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.621
_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    1.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         13857
_refine_ls_number_restraints     440
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.276
_reflns_number_gt                7008
_reflns_number_total             13857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00864_si_003.cif
_cod_data_source_block           sg598
_cod_depositor_comments
'Adding full bibliography for 4087022--4087034.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C79.50 H98 Ag Cl F6 Ir N2 P'
_cod_database_code               4087033
_shelx_res_checksum              86027
_shelx_hkl_checksum              12768