A mono-copper doped undeca-gold cluster with up-converted and anti-stokes emissions of fluorescence and phosphorescence.
Wu, Haiming; Fang, Ye-Guang; Anumula, Rajini; Andrew, Gaya N.; Cui, Ganglong; Fang, Weihai; Luo, Zhixun; Yao, Jiannian; Nanoscale 13 (2021) 5300–5306; doi:10.1039/d0nr07624d

data_1560316
_publ_section_title
;
 A mono-copper doped undeca-gold cluster with up-converted and anti-stokes
 emissions of fluorescence and phosphorescence.
;
_journal_issue                   10
_journal_name_full               Nanoscale
_journal_page_first              5300
_journal_page_last               5306
_journal_paper_doi               10.1039/d0nr07624d
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C141 H117 Au11 Cu N3 P7 S3, 3(C H2 Cl2)'
_chemical_formula_sum            'C144 H123 Au11 Cl6 Cu N3 P7 S3'
_chemical_formula_weight         4651.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-10 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0278(2)
_cell_length_b                   37.9099(4)
_cell_length_c                   26.2407(3)
_cell_measurement_reflns_used    93000
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5780
_cell_measurement_theta_min      1.5630
_cell_volume                     16715.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0869
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            225567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.620
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    9.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             8644
_exptl_crystal_size_max          0.759
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.225
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.994
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         38285
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+111.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33719
_reflns_number_total             38285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr07624d2.cif
_cod_data_source_block           mx7338_sq
_cod_depositor_comments          'Adding full bibliography for 1560316.cif.'
_cod_database_code               1560316
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.212
_shelx_estimated_absorpt_t_min   0.049
_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
Cl5 \\sim C144 \\sim Cl6: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C143 \\sim Cl3 \\sim Cl4: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C143) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed X: C143(0.17037)
4.a Secondary CH2 refined with riding coordinates:
 C144(H14A,H14B), C142(H14C,H14D), C143(H14E,H14F)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), 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), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83),
 C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96), C98(H98), C99(H99), C100(H100), C101(H101),
 C102(H102), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108),
 C110(H110), C111(H111), C112(H112), C113(H113), C114(H114), C116(H116),
 C117(H117), C118(H118), C119(H119), C120(H120), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C128(H128), C129(H129), C130(H130),
 C131(H131), C133(H133), C134(H134), C135(H135), C136(H136), C138(H138),
 C139(H139), C140(H140), C141(H141)
;
_shelx_res_checksum              43689
_shelx_hkl_checksum              42893
_shelx_fab_checksum              20260
_olex2_submission_special_instructions 'No special instructions were received'