Enabling Single Qubit Addressability in a Molecular Semiconductor Comprising Gold-Supported Organic Radicals
McGuire, Jake; Miras, Haralampos; Richards, Emma; Sproules, Stephen; Chemical Science  (2019) –; doi:10.1039/C8SC04500C

data_1550271
_publ_section_title
;
 Enabling Single Qubit Addressability in a Molecular Semiconductor
 Comprising Gold-Supported Organic Radicals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04500C
_journal_year                    2019
_chemical_formula_moiety         'C32 H28 Au O4 S4, C24 H20 P'
_chemical_formula_sum            'C56 H48 Au O4 P S4'
_chemical_formula_weight         1141.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                81.424(4)
_cell_angle_beta                 72.882(4)
_cell_angle_gamma                79.945(4)
_cell_formula_units_Z            2
_cell_length_a                   11.913(5)
_cell_length_b                   13.949(5)
_cell_length_c                   15.859(6)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.141
_cell_measurement_theta_min      2.177
_cell_volume                     2466.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27552
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.141
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.375
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.9515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9156
_reflns_number_total             9442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04500c2.cif
_cod_data_source_block           shelx
_cod_database_code               1550271
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              39693