A small bimetallic Ag<sub>3</sub>Cu<sub>2</sub> nanocluster with dual emissions within and against Kasha's rule.
Anumula, Rajini; Xiao, Pin; Cui, Chaonan; Wu, Haiming; Cui, Ganglong; Fang, Wei-Hai; Luo, Zhixun; Yao, Jiannian; Nanoscale 12 (2020) 7864–7869; doi:10.1039/d0nr00471e

data_1557562
_publ_section_title
;
 A small bimetallic Ag<sub>3</sub>Cu<sub>2</sub> nanocluster with dual
 emissions within and against Kasha's rule.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              7864
_journal_page_last               7869
_journal_paper_doi               10.1039/d0nr00471e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C48 H54 Ag3 Cu2 S6, C24 H20 P, C H2 Cl2'
_chemical_formula_sum            'C73 H76 Ag3 Cl2 Cu2 P S6'
_chemical_formula_weight         1698.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-12-05 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5564(11)
_cell_length_b                   33.710(3)
_cell_length_c                   14.6416(11)
_cell_measurement_reflns_used    21759
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4827
_cell_measurement_theta_min      1.2081
_cell_volume                     7165.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56439
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.208
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.156
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         16363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0313P)^2^+19.2445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15406
_reflns_number_total             16363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr00471e2.cif
_cod_data_source_block           mx6667
_cod_depositor_comments          'Adding full bibliography for 1557562.cif.'
_cod_original_cell_volume        7165.2(9)
_cod_database_code               1557562
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.777
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C14(H14), C19(H19), C21(H21),
 C22(H22), C27(H27), C29(H29), C30(H30), C35(H35), C37(H37), C38(H38), C43(H43),
  C45(H45), C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
;
_shelx_res_checksum              51593
_olex2_submission_special_instructions 'No special instructions were received'