Atomically Precise Copper Cluster with Intensely Near-Infrared Luminescence and Its Mechanism.
Li, Hao; Zhai, Hongsheng; Zhou, Chuanjun; Song, Yongbo; Ke, Feng; Xu, Wen Wu; Zhu, Manzhou; The journal of physical chemistry letters 11 (2020) 4891–4896; doi:10.1021/acs.jpclett.0c01358

data_8000433
_publ_section_title
;
 Atomically Precise Copper Cluster with Intensely Near-Infrared
 Luminescence and Its Mechanism.
;
_journal_issue                   12
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4891
_journal_page_last               4896
_journal_paper_doi               10.1021/acs.jpclett.0c01358
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '8(F6 Sb), 4(C197 H208 Cu11 P6 S9)'
_chemical_formula_sum            'C788 H832 Cu44 F48 P24 S36 Sb8'
_chemical_formula_weight         16881.69
_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
_audit_creation_date             2019-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.652(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   26.564(2)
_cell_length_b                   26.692(2)
_cell_length_c                   33.045(3)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      40.48
_cell_measurement_theta_min      3.13
_cell_volume                     22448(3)
_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      170.03
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3418
_diffrn_reflns_av_R_equivalents  0.2430
_diffrn_reflns_av_unetI/netI     0.2830
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            233199
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.618
_diffrn_reflns_theta_max         55.290
_diffrn_reflns_theta_min         2.856
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.839
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.2514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1883 before and 0.1149 after correction.
The Ratio of minimum to maximum transmission is 0.3348.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             8612
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.426
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2124
_refine_ls_number_reflns         42387
_refine_ls_number_restraints     2364
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.1973
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4676
_refine_ls_wR_factor_ref         0.5036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18838
_reflns_number_total             42387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c01358_si_002.cif
_cod_data_source_block           190124syb_1_0m
_cod_depositor_comments          'Adding full bibliography for 8000433.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8000433
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.508
_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. Uiso/Uaniso restraints and constraints
C00T \\sim C00U \\sim C00X \\sim C00Z \\sim C011 \\sim C012 \\sim C013 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim
C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim
C01K \\sim C01L \\sim C01M \\sim C01O \\sim C01Q \\sim C01R \\sim C01S \\sim
C01T \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim
C020 \\sim C021 \\sim C024 \\sim C025 \\sim C026 \\sim C028 \\sim C02A \\sim
C02B \\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim
C02K \\sim C02L \\sim C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q \\sim
C02S \\sim C02U \\sim C02V \\sim C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim
C030 \\sim C031 \\sim C032 \\sim C057 \\sim C062 \\sim C059 \\sim C02R \\sim
C01P \\sim C033 \\sim C034 \\sim C035 \\sim C037 \\sim C038 \\sim C03A \\sim
C03B \\sim C03C \\sim C03D \\sim C03E \\sim C03F \\sim C03G \\sim C03H \\sim
C03I \\sim C03J \\sim C03K \\sim C03L \\sim C03M \\sim C03P \\sim C03Q \\sim
C03R \\sim C03S \\sim C03T \\sim C03V \\sim C03W \\sim C03X \\sim C03Y \\sim
C03Z \\sim C040 \\sim C041 \\sim C042 \\sim C043 \\sim C044 \\sim C045 \\sim
C046 \\sim C047 \\sim C048 \\sim C049 \\sim C04A \\sim C04B \\sim C04C \\sim
C04D \\sim C04E \\sim C04F \\sim C04G \\sim C04H \\sim C04I \\sim C04K \\sim
C04L \\sim C04P \\sim C04Q \\sim C04R \\sim C04S \\sim C04T \\sim C04U \\sim
C04V \\sim C04W \\sim C04X \\sim C04Y \\sim C04Z \\sim C050 \\sim C051 \\sim
C052 \\sim C053 \\sim C054 \\sim C055 \\sim C056 \\sim C058 \\sim C05A \\sim
C05B \\sim C04M \\sim C023 \\sim C027 \\sim C022 \\sim C02C \\sim C05C \\sim
C05D \\sim C05E \\sim C05G \\sim C05I \\sim C05J \\sim C05K \\sim C05L \\sim
C05M \\sim C05O \\sim C05Q \\sim C05S \\sim C05U \\sim C05P \\sim C17 \\sim
C06M \\sim C02T \\sim C05T \\sim C05V \\sim C05W \\sim C05X \\sim C05Y \\sim
C05Z \\sim C060 \\sim C061 \\sim C063 \\sim C064 \\sim C066 \\sim C067 \\sim
C068 \\sim C06A \\sim C06B \\sim C06D \\sim C06E \\sim C06F \\sim C06G \\sim
C06K \\sim C06L \\sim C06N \\sim C06O \\sim C06Q \\sim C06R \\sim C06T \\sim
C06V \\sim C06X \\sim C070 \\sim C071 \\sim C075 \\sim C078 \\sim C07E \\sim
C15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq,
Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C057) \\sim Ueq, Uanis(C062) \\sim Ueq, Uanis(C059) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C03T) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03X) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C040) \\sim Ueq, Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C046) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq,
Uanis(C049) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq,
Uanis(C04C) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq,
Uanis(C04I) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C04Q) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04S) \\sim Ueq, Uanis(C04T) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(C04Y) \\sim Ueq, Uanis(C04Z) \\sim Ueq, Uanis(C050) \\sim Ueq,
Uanis(C051) \\sim Ueq, Uanis(C052) \\sim Ueq, Uanis(C053) \\sim Ueq,
Uanis(C054) \\sim Ueq, Uanis(C055) \\sim Ueq, Uanis(C056) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C04M) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C05C) \\sim Ueq,
Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(C05G) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05K) \\sim Ueq,
Uanis(C05L) \\sim Ueq, Uanis(C05M) \\sim Ueq, Uanis(C05O) \\sim Ueq,
Uanis(C05Q) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C05U) \\sim Ueq,
Uanis(C05P) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C06M) \\sim Ueq, Uanis(C02T)
\\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05V) \\sim Ueq, Uanis(C05W) \\sim Ueq,
Uanis(C05X) \\sim Ueq, Uanis(C05Y) \\sim Ueq, Uanis(C05Z) \\sim Ueq,
Uanis(C060) \\sim Ueq, Uanis(C061) \\sim Ueq, Uanis(C063) \\sim Ueq,
Uanis(C064) \\sim Ueq, Uanis(C066) \\sim Ueq, Uanis(C067) \\sim Ueq,
Uanis(C068) \\sim Ueq, Uanis(C06A) \\sim Ueq, Uanis(C06B) \\sim Ueq,
Uanis(C06D) \\sim Ueq, Uanis(C06E) \\sim Ueq, Uanis(C06F) \\sim Ueq,
Uanis(C06G) \\sim Ueq, Uanis(C06K) \\sim Ueq, Uanis(C06L) \\sim Ueq,
Uanis(C06N) \\sim Ueq, Uanis(C06O) \\sim Ueq, Uanis(C06Q) \\sim Ueq,
Uanis(C06R) \\sim Ueq, Uanis(C06T) \\sim Ueq, Uanis(C06V) \\sim Ueq,
Uanis(C06X) \\sim Ueq, Uanis(C070) \\sim Ueq, Uanis(C071) \\sim Ueq,
Uanis(C075) \\sim Ueq, Uanis(C078) \\sim Ueq, Uanis(C07E) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C04Y(H04Z)
3.b Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C01W(H01A,H01B), C05Q(H05R,H05S)
3.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C011(H011), C012(H012), C016(H016), C018(H018), C019(H019),
 C01E(H01E), C01H(H01H), C01I(H01I), C01K(H01K), C01Q(H01Q), C01R(H01R),
 C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C024(H024), C025(H025), C026(H026), C028(H028), C02E(H02E),
 C02G(H02G), C02H(H02H), C02I(H02I), C02K(H02K), C02L(H02L), C02M(H02M),
 C02P(H02P), C02Q(H02Q), C02S(H02S), C02U(H02U), C02V(H02V), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C032(H032), C057(H057), C062(H062), C059(H059),
 C02R(H02R), C033(H033), C034(H034), C035(H035), C038(H038), C03A(H03A),
 C03B(H03B), C03C(H03C), C03E(H03E), C03F(H03F), C03G(H03G), C03H(H03H),
 C03I(H03I), C03J(H03J), C03L(H03M), C03P(H03P), C03S(H03S), C03T(H03T),
 C03V(H03V), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040), C041(H041),
 C042(H042), C043(H043), C044(H044), C045(H045), C047(H047), C048(H048),
 C049(H049), C04A(H04A), C04B(H04B), C04C(H04C), C04E(H04G), C04F(H04H),
 C04G(H04I), C04H(H04J), C04I(H04K), C04K(H04L), C04P(H04P), C04R(H04T),
 C04S(H04U), C04T(H04V), C04U(H04W), C04V(H04X), C04W(H04Y), C04Z(H04),
 C050(H050), C055(H055), C056(H056), C058(H058), C05A(H05D), C05B(H05E),
 C04M(H0AA), C023(H023), C027(H027), C02C(H02C), C05C(H05F), C05G(H05J),
 C05J(H05K), C05K(H05L), C05M(H05P), C05O(H05Q), C05S(H05T), C05U(H05U),
 C05P(H05V), C17(H17), C06M(H06M), C05T(H05W), C05W(H05X), C05X(H05Y),
 C05Y(H05Z), C061(H061), C064(H064), C066(H066), C068(H068), C06B(H06G),
 C06E(H06K), C06F(H06L), C06K(H06Q)
3.d Fitted hexagon refined as free rotating group:
 C032(C057,C062,C059,C02R,C01P), C05B(C04M,C023,C027,C022,C02C), C05S(C05U,
 C05P,C17,C06M,C02T)
3.e Idealised Me refined as rotating group:
 C03K(H03D,H03K,H03L), C03W(H03N,H03O,H03Q), C04D(H04D,H04E,H04F), C04L(H04M,
 H04N,H04O), C04Q(H04Q,H04R,H04S), C052(H05A,H05B,H05C), C05D(H05G,H05H,H05I),
 C05L(H05M,H05N,H05O), C05Z(H05,H,HA), C067(H06A,H06B,H06C), C06A(H06D,H06E,
 H06F), C06D(H06H,H06I,H06J), C06G(H06N,H06O,H06P), C06L(H06R,H06S,H06T),
 C06N(H06U,H06V,H06W), C06O(H06X,H06Y,HB), C06Q(H06Z,HC,HD), C06R(H06,HE,HF),
 C06T(H1AA,HG,HH), C06X(H2AA,HI,HJ), C070(H07A,H07B,H07C), C071(H07D,H07E,H07F),
  C075(H07G,H07H,H07I), C078(H07J,H07K,H07L), C07E(H07M,H07N,H07O), C15(H15A,
 H15B,H15C)
;
_shelx_res_checksum              2267
_shelx_hkl_checksum              91006
_shelx_fab_checksum              95752
_olex2_submission_special_instructions 'No special instructions were received'