Emissive Biphenyl Cyclometalated Gold(III) Diethyl Dithiocarbamate Complexes
Nilakantan, Lakshmi; McMillin, David R.; Sharp, Paul R.; Organometallics 35 (2016) 2339–; doi:10.1021/acs.organomet.6b00275

data_4086578
_publ_section_title
;
 Emissive Biphenyl Cyclometalated Gold(III) Diethyl Dithiocarbamate
 Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2339
_journal_paper_doi               10.1021/acs.organomet.6b00275
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C19 H16 Au F6 N S2'
_chemical_formula_sum            'C19 H16 Au F6 N S2'
_chemical_formula_weight         633.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.273(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.4137(3)
_cell_length_b                   24.4813(8)
_cell_length_c                   21.2074(7)
_cell_measurement_reflns_used    5114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.5
_cell_volume                     5925.8(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21027
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_min         3.069
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5398
_reflns_number_total             6715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00275_si_001.cif
_cod_data_source_block           LAK72214
_cod_depositor_comments
'Adding full bibliography for 4086576--4086578.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4086578
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
_shelx_res_checksum              86280
_shelx_hkl_checksum              6457