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_4087025
_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, C5 H12'
_chemical_formula_sum            'C61 H82 Ag Cl F3 Ir N2 O3 S'
_chemical_formula_weight         1315.86
_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             2015-11-12T07:55:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.452(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1808(2)
_cell_length_b                   20.6128(2)
_cell_length_c                   18.5105(2)
_cell_measurement_reflns_used    21842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.008
_cell_measurement_theta_min      1.971
_cell_volume                     5620.10(14)
_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-97 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      -0.0019344
_diffrn_orient_matrix_UB_12      -0.0342909
_diffrn_orient_matrix_UB_13      -0.0038262
_diffrn_orient_matrix_UB_21      0.0288237
_diffrn_orient_matrix_UB_22      0.0014274
_diffrn_orient_matrix_UB_23      -0.0202001
_diffrn_orient_matrix_UB_31      0.0385046
_diffrn_orient_matrix_UB_32      -0.0027875
_diffrn_orient_matrix_UB_33      0.0367258
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0644
_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       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61151
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         1.976
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
    CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.627
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         14931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+18.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                12577
_reflns_number_total             14931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00864_si_003.cif
_cod_data_source_block           sg607
_cod_depositor_comments
'Adding full bibliography for 4087022--4087034.cif.'
_cod_original_cell_volume        5620.09(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087025
_shelx_res_checksum              12024
_shelx_hkl_checksum              59320