Controlling intermolecular aurophilicity in emissive dinuclear Au(I) materials and their luminescent response to ammonia vapour
Ryan J. Roberts; Debbie Le; Daniel B. Leznoff; Chem.Commun. 51 (2015) 14299–; doi:10.1039/C5cc05277G

data_7117783
_publ_section_title
;
 Controlling intermolecular aurophilicity in emissive dinuclear Au(I)
 materials and their luminescent response to ammonia vapour
;
_journal_name_full               Chem.Commun.
_journal_page_first              14299
_journal_paper_doi               10.1039/C5cc05277G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C8 Au2 N4 S4, 2(C5 H12 N), H2 O, 2(H3 N)'
_chemical_formula_sum            'C18 H32 Au2 N8 O S4'
_chemical_formula_weight         898.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5756(14)
_cell_length_b                   23.180(3)
_cell_length_c                   11.6908(16)
_cell_measurement_reflns_used    6524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.63
_cell_volume                     2824.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 

 SHELXL-2013 (Sheldrick, 2013)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22224
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.757
_exptl_absorpt_coefficient_mu    10.700
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       needle
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: aqueous ammonia'
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.042
_refine_ls_abs_structure_details .
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12746
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0132P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4119
_reflns_number_total             5755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05277g2.cif
_cod_data_source_block           PipHAuimnt(NH3)2(H2O)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7117783