Photoluminescence of self-assembled Ag(i) and Au(i) N-heterocyclic carbene complexes. Interplay the aurophilic, hydrogen bonding and hydrophobic interactions
Syu, Herbert J. H.; Chiou, Josh Y. Z.; Wang, Ju-Chun; Lin, Ivan J. B.; RSC Adv. 7 (2017) 14611–; doi:10.1039/C6RA28294F

data_7227811
_publ_section_title
;
 Photoluminescence of self-assembled Ag(i) and Au(i) N-heterocyclic
 carbene complexes. Interplay the aurophilic, hydrogen bonding and
 hydrophobic interactions
;
_journal_issue                   24
_journal_name_full               'RSC Adv.'
_journal_page_first              14611
_journal_paper_doi               10.1039/C6RA28294F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C70 H136 Ag2 Cl2 N4 O2'
_chemical_formula_weight         1352.46
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-16 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.210(11)
_cell_angle_beta                 92.509(12)
_cell_angle_gamma                113.758(10)
_cell_formula_units_Z            2
_cell_length_a                   10.710(6)
_cell_length_b                   12.206(7)
_cell_length_c                   32.320(19)
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.21
_cell_volume                     3862(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3862
_diffrn_reflns_av_unetI/netI     0.4663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.823
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0232(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         13579
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.3441
_refine_ls_R_factor_gt           0.0894
_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^)+(0.1334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.3622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2910
_reflns_number_total             13579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra28294f2.cif
_cod_data_source_block           1
_cod_database_code               7227811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              61481