An insight, at the atomic level, into the structure and catalytic properties of the isomers of the Cu<sub>22</sub> cluster.
Zhou, Huimin; Yang, Tao; Deng, Huijuan; Yun, Yapei; Jin, Shan; Xiong, Lin; Zhu, Manzhou; Nanoscale 16 (2024) 10318–10324; doi:10.1039/d4nr00973h

data_1571522
_publ_section_title
;
 An insight, at the atomic level, into the structure and catalytic
 properties of the isomers of the Cu<sub>22</sub> cluster.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              10318
_journal_page_last               10324
_journal_paper_doi               10.1039/d4nr00973h
_journal_volume                  16
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C204 H146 Cu22 F24 P8 Se16'
_chemical_formula_sum            'C204 H146 Cu22.06 F24 P8 Se16'
_chemical_formula_weight         5966.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-20 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2077(6)
_cell_length_b                   29.3716(9)
_cell_length_c                   36.4328(12)
_cell_measurement_reflns_used    60713
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.56
_cell_measurement_theta_min      5.84
_cell_volume                     21624.1(12)
_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 0.960
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            94001
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.559
_diffrn_reflns_theta_min         5.844
_exptl_absorpt_coefficient_mu    6.476
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             11559
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Flack x determined using 12275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.477(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2465
_refine_ls_number_reflns         37042
_refine_ls_number_restraints     5676
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0710P)^2^+225.2703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                32632
_reflns_number_total             37042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr00973h2.cif
_cod_data_source_block           op_sq
_cod_depositor_comments
'Adding full bibliography for 1571521--1571522.cif.'
_cod_database_code               1571522
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C01O \\sim C01R \\sim C01T \\sim C01W \\sim C01X \\sim C020 \\sim C021 \\sim
C022 \\sim C023 \\sim C024 \\sim C025 \\sim C027 \\sim C028 \\sim C029 \\sim
C02A \\sim C02B \\sim C02D \\sim C02E \\sim C02F \\sim C02G \\sim C02I \\sim
C02J \\sim C02K \\sim C02L \\sim C02M \\sim C02N \\sim C02O \\sim C02P \\sim
C02Q \\sim C02R \\sim C02S \\sim C02T \\sim C02U \\sim C02V \\sim C02W \\sim
C02X \\sim C02Y \\sim C02Z \\sim C031 \\sim C032 \\sim C033 \\sim C035 \\sim
C036 \\sim C038 \\sim C039 \\sim C03A \\sim C03B \\sim C03D \\sim C03E \\sim
C03F \\sim C03G \\sim C03H \\sim C03I \\sim C03J \\sim C03K \\sim C03L \\sim
C03M \\sim C03N \\sim C03Q \\sim C03R \\sim C03S \\sim C03T \\sim C03U \\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 C04J \\sim C04K \\sim C04L \\sim C04M \\sim
C04N \\sim C04O \\sim C04P \\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 C057 \\sim C058 \\sim
C059 \\sim C05A \\sim C05B \\sim C05C \\sim C05D \\sim C05E \\sim C05F \\sim
C05G \\sim C05H \\sim C05I \\sim C05J \\sim C05K \\sim C05L \\sim C05M \\sim
C05N \\sim C05O \\sim C05P \\sim C05Q \\sim C05R \\sim C05S \\sim C05T \\sim
C05U \\sim C05V \\sim C05X \\sim C05Y \\sim C05Z \\sim C060 \\sim C061 \\sim
C063 \\sim C064 \\sim C065 \\sim C066 \\sim C067 \\sim C068 \\sim C069 \\sim
C06A \\sim C06B \\sim C06C \\sim C06D \\sim C06E \\sim C06F \\sim C06H \\sim
C06I \\sim C06J \\sim C06K \\sim C06L \\sim C06M \\sim C06O \\sim C06P \\sim
C06Q \\sim C06R \\sim C06S \\sim C06T \\sim C06U \\sim C06V \\sim C06W \\sim
C06X \\sim C06Y \\sim C06Z \\sim C070 \\sim C071 \\sim C072 \\sim C073 \\sim
C074 \\sim C075 \\sim C076 \\sim C077 \\sim C078 \\sim C079 \\sim C07A \\sim
C07B \\sim C07C \\sim C07D \\sim C07E \\sim C07F \\sim C07G \\sim C07I \\sim
C07J \\sim C07K \\sim C07L \\sim C07M \\sim C07T \\sim C07P \\sim C062 \\sim
C06G \\sim C07O \\sim C07Q \\sim C07U \\sim C07V \\sim C07Y \\sim C3 \\sim C12:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C05F \\sim C06Q \\sim C060 \\sim C05U \\sim C072 \\sim C052 \\sim C07Q \\sim
C07O \\sim C062 \\sim C07T \\sim C07P \\sim C06G \\sim C07U \\sim C07Y \\sim
C06E \\sim C02V \\sim C06H \\sim C07D \\sim P01B: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C01O) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02G) \\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(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\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(C031) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03B) \\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(C03N) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\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(C04J) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04M) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C04P) \\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(C057) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C05B) \\sim Ueq, Uanis(C05C) \\sim Ueq, Uanis(C05D) \\sim Ueq,
Uanis(C05E) \\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq,
Uanis(C05H) \\sim Ueq, Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq,
Uanis(C05K) \\sim Ueq, Uanis(C05L) \\sim Ueq, Uanis(C05M) \\sim Ueq,
Uanis(C05N) \\sim Ueq, Uanis(C05O) \\sim Ueq, Uanis(C05P) \\sim Ueq,
Uanis(C05Q) \\sim Ueq, Uanis(C05R) \\sim Ueq, Uanis(C05S) \\sim Ueq,
Uanis(C05T) \\sim Ueq, Uanis(C05U) \\sim Ueq, Uanis(C05V) \\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(C065) \\sim Ueq, Uanis(C066) \\sim Ueq,
Uanis(C067) \\sim Ueq, Uanis(C068) \\sim Ueq, Uanis(C069) \\sim Ueq,
Uanis(C06A) \\sim Ueq, Uanis(C06B) \\sim Ueq, Uanis(C06C) \\sim Ueq,
Uanis(C06D) \\sim Ueq, Uanis(C06E) \\sim Ueq, Uanis(C06F) \\sim Ueq,
Uanis(C06H) \\sim Ueq, Uanis(C06I) \\sim Ueq, Uanis(C06J) \\sim Ueq,
Uanis(C06K) \\sim Ueq, Uanis(C06L) \\sim Ueq, Uanis(C06M) \\sim Ueq,
Uanis(C06O) \\sim Ueq, Uanis(C06P) \\sim Ueq, Uanis(C06Q) \\sim Ueq,
Uanis(C06R) \\sim Ueq, Uanis(C06S) \\sim Ueq, Uanis(C06T) \\sim Ueq,
Uanis(C06U) \\sim Ueq, Uanis(C06V) \\sim Ueq, Uanis(C06W) \\sim Ueq,
Uanis(C06X) \\sim Ueq, Uanis(C06Y) \\sim Ueq, Uanis(C06Z) \\sim Ueq,
Uanis(C070) \\sim Ueq, Uanis(C071) \\sim Ueq, Uanis(C072) \\sim Ueq,
Uanis(C073) \\sim Ueq, Uanis(C074) \\sim Ueq, Uanis(C075) \\sim Ueq,
Uanis(C076) \\sim Ueq, Uanis(C077) \\sim Ueq, Uanis(C078) \\sim Ueq,
Uanis(C079) \\sim Ueq, Uanis(C07A) \\sim Ueq, Uanis(C07B) \\sim Ueq,
Uanis(C07C) \\sim Ueq, Uanis(C07D) \\sim Ueq, Uanis(C07E) \\sim Ueq,
Uanis(C07F) \\sim Ueq, Uanis(C07G) \\sim Ueq, Uanis(C07I) \\sim Ueq,
Uanis(C07J) \\sim Ueq, Uanis(C07K) \\sim Ueq, Uanis(C07L) \\sim Ueq,
Uanis(C07M) \\sim Ueq, Uanis(C07T) \\sim Ueq, Uanis(C07P) \\sim Ueq,
Uanis(C062) \\sim Ueq, Uanis(C06G) \\sim Ueq, Uanis(C07O) \\sim Ueq,
Uanis(C07Q) \\sim Ueq, Uanis(C07U) \\sim Ueq, Uanis(C07V) \\sim Ueq,
Uanis(C07Y) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C05F) \\sim Ueq, Uanis(C06Q) \\sim Ueq, Uanis(C060) \\sim Ueq,
Uanis(C05U) \\sim Ueq, Uanis(C072) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C07Q) \\sim Ueq, Uanis(C07O) \\sim Ueq, Uanis(C062) \\sim Ueq,
Uanis(C07T) \\sim Ueq, Uanis(C07P) \\sim Ueq, Uanis(C06G) \\sim Ueq,
Uanis(C07U) \\sim Ueq, Uanis(C07Y) \\sim Ueq, Uanis(C06E) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C06H) \\sim Ueq, Uanis(C07D) \\sim Ueq,
Uanis(P01B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Cu1A)=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C01R(H01R), C01T(H01T), C01W(H01W), C020(H020), C022(H022), C025(H025),
 C027(H027), C028(H028), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E),
 C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N), C02P(H02P), C02V(H02V),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C031(H031), C035(H035), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03E(H03E), C03G(H03G), C03I(H03I),
 C03J(H03J), C03K(H03K), C03L(H03L), C03N(H03N), C03Q(H03Q), C03S(H03S),
 C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C041(H041), C043(H043), C044(H044), C045(H045), C046(H046),
 C047(H047), C048(H048), C049(H049), C04A(H04A), C04B(H04B), C04C(H04C),
 C04D(H04D), C04F(H04F), C04G(H04G), C04H(H04H), C04J(H04J), C04L(H04L),
 C04N(H04N), C04O(H04O), C04R(H04R), C04S(H04S), C04T(H04T), C04U(H04U),
 C04W(H04W), C04Y(H04Y), C04Z(H04Z), C050(H050), C051(H051), C053(H053),
 C055(H055), C056(H056), C057(H057), C058(H058), C05B(H05B), C05D(H05D),
 C05E(H05E), C05F(H05F), C05G(H05G), C05H(H05H), C05I(H05I), C05J(H05J),
 C05K(H05K), C05L(H05L), C05M(H05M), C05N(H05N), C05O(H05O), C05P(H05P),
 C05Q(H05Q), C05R(H05R), C05S(H05S), C05U(H05U), C05Y(H05Y), C05Z(H05Z),
 C061(H061), C063(H063), C064(H064), C065(H065), C066(H066), C068(H068),
 C069(H069), C06D(H06D), C06F(H06F), C06H(H06H), C06I(H06I), C06J(H06J),
 C06K(H06K), C06M(H06M), C06O(H06O), C06P(H06P), C06Q(H06Q), C06R(H06R),
 C06T(H06T), C06U(H06U), C06V(H06V), C06W(H06W), C06Y(H06Y), C06Z(H06Z),
 C070(H070), C072(H072), C073(H073), C074(H074), C075(H075), C076(H076),
 C078(H078), C079(H079), C07A(H07A), C07B(H07B), C07C(H07C), C07E(H07E),
 C07F(H07F), C07G(H07G), C07I(H07I), C07J(H07J), C07K(H07K), C07L(H07L),
 C07M(H07M), C07P(H07P), C062(H062), C07O(H07O), C07Q(H07Q), C07U(H07U),
 C07V(H07V), C07Y(H07Y)
4.b Fitted hexagon refined as free rotating group:
 C07T(C07P,C062,C06G,C07O,C07Q)
;
_shelx_res_checksum              90933
_shelx_fab_checksum              15695
_olex2_submission_special_instructions 'No special instructions were received'