Redox interactions of Au(iii) with carboxylated dithiafulvenes and tetrathiafulvalene analogues in polar organic media.
Adows, Hadeel; Zhao, Yuming; Chemical communications (Cambridge, England) 52 (2016) 13101–13104; doi:10.1039/c6cc07769b

data_7125239
_publ_section_title
;
 Redox interactions of Au(iii) with carboxylated dithiafulvenes and
 tetrathiafulvalene analogues in polar organic media.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13101
_journal_page_last               13104
_journal_paper_doi               10.1039/c6cc07769b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C68 H102 O8 S8, 2(Au Cl4)'
_chemical_formula_sum            'C68 H102 Au2 Cl8 O8 S8'
_chemical_formula_weight         1981.50
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-11 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                84.698(2)
_cell_angle_beta                 80.375(2)
_cell_angle_gamma                70.592(2)
_cell_formula_units_Z            1
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_cell_length_b                   10.7865(12)
_cell_length_c                   22.897(3)
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_cell_measurement_theta_min      2.23
_cell_volume                     2079.6(4)
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.195
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_refine_diff_density_max         1.636
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_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0396P)^2^+1.5875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7778
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07769b2.cif
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_cod_database_code               7125239
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              78432
_shelx_hkl_checksum              54127