Modulating photo-luminescence of Au2Cu6 nanoclusters via ligand-engineering
Kang, Xi; Li, Xiaowu; Yu, Haizhu; Lv, Ying; Sun, Guodong; Li, Yangfeng; Wang, Shuxin; Zhu, Manzhou; RSC Adv. 7 (2017) 28606–; doi:10.1039/C7RA04743F

data_7228352
_publ_section_title
;
 Modulating photo-luminescence of Au2Cu6 nanoclusters via
 ligand-engineering
;
_journal_issue                   46
_journal_name_full               'RSC Adv.'
_journal_page_first              28606
_journal_paper_doi               10.1039/C7RA04743F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_sum            'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_weight         2303.39
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-21 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.9938(7)
_cell_length_b                   20.9938(7)
_cell_length_c                   18.1449(7)
_cell_measurement_reflns_used    7839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      3.44
_cell_volume                     6925.8(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13540
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        66.977
_diffrn_reflns_theta_max         66.977
_diffrn_reflns_theta_min         3.441
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.222
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.6687.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       cube
_exptl_crystal_F_000             3462
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+249.7829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2232
_reflns_number_total             2592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra04743f2.cif
_cod_data_source_block           wsx5_0m_a
_cod_original_cell_volume        6925.8(5)
_cod_database_code               7228352
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C8 \\sim C10 \\sim C14 \\sim C3 \\sim C1 \\sim C2 \\sim C0AA
\\sim C2AA \\sim C1AA \\sim C7 \\sim C6AA \\sim C5AA \\sim C3AA \\sim C4AA:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1AA(H1AA), C6AA(H6AA), C5AA(H5AA)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C0AA(H0AA,H0AB), C2AA(H2AA,H2AB), C7(H7A,H7B), C3AA(H3AA,H3AB),
 C4AA(H4AA,H4AB)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C14(H14), C3(H3)
;
_shelx_res_checksum              68605
_shelx_fab_checksum              9741
_olex2_submission_special_instructions 'No special instructions were received'