Synthesis of Different Classes of Six-Membered Gold(I) NHC Complexes by the Isonitrile Route
Wurm, Thomas; Mulks, Florian; Böhling, Constantin R. N.; Riedel, Dominic; Zargaran, Poorya; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K.; Organometallics 35 (2016) 1070–; doi:10.1021/acs.organomet.6b00023

data_4088360
_publ_section_title
;
 Synthesis of Different Classes of Six-Membered Gold(I) NHC Complexes by
 the Isonitrile Route
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1070
_journal_paper_doi               10.1021/acs.organomet.6b00023
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C20 H32 Au Cl N2 O'
_chemical_formula_weight         548.89
_chemical_name_common            '6l in manuscript'
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.609(4)
_cell_length_b                   21.609(4)
_cell_length_c                   9.5009(19)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.34
_cell_volume                     4436.4(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23578
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.128
_diffrn_reflns_theta_max         25.128
_diffrn_reflns_theta_min         0.942
_exptl_absorpt_coefficient_mu    6.762
_exptl_absorpt_correction_T_max  0.6488
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+17.8399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3247
_reflns_number_total             3941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00023_si_003.cif
_cod_data_source_block           dr48
_cod_original_cell_volume        4436(2)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4088360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.614
_shelx_res_checksum              83028
_shelx_hkl_checksum              20812