Bright near-infrared circularly polarized electrochemiluminescence from Au<sub>9</sub>Ag<sub>4</sub> nanoclusters.
Jiang, Lirong; Jing, Mengmeng; Yin, Bing; Du, Wenjun; Wang, Xiaojian; Liu, Ying; Chen, Shuang; Zhu, Manzhou; Chemical science 14 (2023) 7304–7309; doi:10.1039/d3sc01329d

data_1569455
_publ_section_title
;
 Bright near-infrared circularly polarized electrochemiluminescence from
 Au<sub>9</sub>Ag<sub>4</sub> nanoclusters.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7304
_journal_page_last               7309
_journal_paper_doi               10.1039/d3sc01329d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C112 H112 Ag4 Au9 Cl4 P8, C H2 Cl2, Cl'
_chemical_formula_sum            'C113 H114 Ag4 Au9 Cl7 P8'
_chemical_formula_weight         4172.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.163(2)
_cell_angle_beta                 103.825(2)
_cell_angle_gamma                105.043(2)
_cell_formula_units_Z            2
_cell_length_a                   17.8906(4)
_cell_length_b                   21.6153(5)
_cell_length_c                   23.3885(5)
_cell_measurement_reflns_used    71019
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.17
_cell_measurement_theta_min      4.22
_cell_volume                     7642.4(4)
_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      120
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  STADIVARI
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56056
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.763
_diffrn_reflns_theta_min         4.231
_exptl_absorpt_coefficient_mu    21.979
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             3860
_refine_diff_density_max         6.842
_refine_diff_density_min         -4.637
_refine_diff_density_rms         0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         27060
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0882
_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^)+(0.1960P)^2^+103.9494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22767
_reflns_number_total             27060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01329d2.cif
_cod_data_source_block           1_sq_s
_cod_depositor_comments          'Adding full bibliography for 1569455.cif.'
_cod_original_cell_volume        7642.4(3)
_cod_database_code               1569455
_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. Restrained distances
 Cl1-C47 = Cl0M-C47
 1.65 with sigma of 0.01
 Ag0C-Cl3
 2.552 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim C03L \\sim C02V \\sim C03T \\sim C86 \\sim C131: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C014(H01C,H01D), C016(H01E,H01F), C019(H01G,H01H), C01C(H01J,
 H01K), C01E(H01L,H01M), C01I(H01P,H01Q), C01O(H01T,H01U), C01Z(H0AA,H),
 C020(H02A,H02B), C025(H02C,H02D), C027(H02E,H02F), C02P(H02R,H02S), C02X(H02Y,
 HA), C033(H03A,H03B), C03R(H03H,H03I), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C017(H017), C01B(H01I), C01F(H01N), C01G(H01O), C01K(H01R),
 C01L(H01S), C01P(H01V), C01Q(H01W), C01S(H01X), C01T(H01Y), C01X(H01Z),
 C01Y(H01), C021(H021), C022(H022), C023(H023), C024(H024), C026(H026),
 C028(H028), C029(H029), C02A(H02G), C02B(H02H), C02C(H02I), C02E(H02J),
 C02F(H02K), C02G(H02L), C02H(H02M), C02J(H02N), C02K(H02O), C02M(H02P),
 C02O(H02Q), C02Q(H02T), C02R(H02U), C02S(H02V), C02T(H02W), C02W(H02X),
 C02Y(H02Z), C02Z(H02), C031(H031), C032(H032), C034(H034), C035(H035),
 C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03C), C03B(H03D),
 C03C(H03E), C03D(H03F), C03E(H03G), C03J(H03J), C03K(H03K), C03L(H03L),
 C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03S(H03S),
 C03T(H03T), C03W(H03W), C03X(H03X), C03Z(H03Z), C040(H040), C043(H043),
 C044(H044), C045(H045), C19(H19), C35(H35), C39(H39), C43(H43), C44(H44),
 C51(H51), C62(H62), C65(H65), C72(H72), C86(H86), C131(H131), C40(H40)
;
_shelx_res_checksum              22530
_shelx_hkl_checksum              9951
_shelx_fab_checksum              90434
_olex2_submission_special_instructions 'No special instructions were received'