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_7123821
_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         '2(C21 H26 Au B11 P), C4 H8 O'
_chemical_formula_sum            'C46 H60 Au2 B22 O P2'
_chemical_formula_weight         1322.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 113.503(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.353(2)
_cell_length_b                   9.0652(5)
_cell_length_c                   26.6939(16)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.071
_cell_measurement_theta_min      2.3945
_cell_volume                     7179.5(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.990
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58236
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.860
_diffrn_reflns_theta_min         1.526
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         10.268
_refine_diff_density_min         -7.981
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         15298
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      3.810
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+3.9263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13643
_reflns_number_total             15298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05060d2.cif
_cod_data_source_block           Et4N[12-(Ph3PAu)CC-closo-1-CB11H11]THF
_cod_original_cell_volume        7179.6(8)
_cod_database_code               7123821
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17811
_shelx_fab_checksum              40055