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_7228351
_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 H114 Au2 Cu6 F6 P2 S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H118 Au2 Cl12 Cu6 F6 P S'
_chemical_formula_weight         2673.52
_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     dual
_audit_creation_date             2017-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 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                111.329(2)
_cell_angle_beta                 98.629(2)
_cell_angle_gamma                114.913(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5650(5)
_cell_length_b                   15.6970(6)
_cell_length_c                   15.8108(6)
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.65
_cell_measurement_theta_min      5.06
_cell_volume                     2654.6(2)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.701
_diffrn_measured_fraction_theta_max 0.817
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.701
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11016
_diffrn_reflns_point_group_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         9.670
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.878
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.5721.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       cube
_exptl_crystal_F_000             1327
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.434
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.00027(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     1194
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0670
_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^)+(0.1102P)^2^+34.4858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6460
_reflns_number_total             7655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra04743f2.cif
_cod_data_source_block           wsx4_0m_a
_cod_original_cell_volume        2654.64(18)
_cod_database_code               7228351
_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
C011 \\sim C00V \\sim C01O \\sim C01V \\sim C01U \\sim C01C: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C00D \\sim C00G \\sim C00I \\sim C00J \\sim C00K \\sim C00L \\sim C00M \\sim
C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim C00S \\sim C00T \\sim
C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim
C011 \\sim C012 \\sim C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim
C019 \\sim C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim
C01G \\sim C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim
C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim C01U \\sim C01V: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00O(H00O), C012(H012), C015(H015), C017(H017), C01A(H01I),
 C01D(H01M), C01E(H01N), C01G(H01Q)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00J(H00C,H00D), C00N(H00E,H00F), C00Q(H00H,H00I), C00R(H00J,
 H00K), C00S(H00N,H00P), C00Y(H00Q,H00R), C014(H01A,H01B), C016(H01C,H01D),
 C018(H01E,H01F), C019(H01G,H01H), C01B(H01J,H01K), C01F(H01O,H01P), C01H(H01R,
 H01S), C01J(H01U,H01V), C01K(H01W,H01X), C01M(H01Y,H), C01N(H01Z,HA),
 C01R(H2AA,HB)
3.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C01C(H01L), C01I(H01T), C01O(H01), C01P(H0AA), C01U(H1AA)
;
_shelx_res_checksum              13599
_shelx_fab_checksum              84872
_olex2_submission_special_instructions 'No special instructions were received'