Carba-closo-dodecaboranylethynyl ligands facilitating luminescent reversed charge-transfer excited states in gold/silver complexes
Hailmann, Michael; Hupp, Benjamin; Himmelspach, Alexander; Keppner, Fabian; Hennig, Philipp T.; Bertermann, Rüdiger; Steffen, Andreas; Finze, Maik; Chemical Communications  (2019) –; doi:10.1039/C9CC05060D

data_7123825
_publ_section_title
;
 Carba-closo-dodecaboranylethynyl ligands facilitating luminescent
 reversed charge-transfer excited states in gold/silver complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05060D
_journal_year                    2019
_chemical_formula_moiety         'C39 H41 Au2 B11 P2, C H2 Cl2'
_chemical_formula_sum            'C40 H43 Au2 B11 Cl2 P2'
_chemical_formula_weight         1169.42
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-16 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                80.9350(10)
_cell_angle_beta                 75.0080(10)
_cell_angle_gamma                68.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2596(5)
_cell_length_b                   12.2332(6)
_cell_length_c                   18.0030(9)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7525
_cell_measurement_theta_min      2.348
_cell_volume                     2222.16(19)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.753
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    6.816
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0170
_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^)+(0.0185P)^2^+1.7059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8682
_reflns_number_total             9457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05060d2.cif
_cod_data_source_block           '[12-(Ph3PAu)2CC-closo-1-CB11H11]CH2Cl2'
_cod_database_code               7123825
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90368