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_1571521
_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_formula_moiety         'C204 H146 Cu22 F24 P8 Se16, 2(C H2 Cl2)'
_chemical_formula_sum            'C206 H150 Cl4 Cu22 F24 P8 Se16.01'
_chemical_formula_weight         6132.84
_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             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                117.328(5)
_cell_angle_beta                 103.867(6)
_cell_angle_gamma                98.797(6)
_cell_formula_units_Z            1
_cell_length_a                   17.7264(14)
_cell_length_b                   19.5316(15)
_cell_length_c                   19.7763(13)
_cell_measurement_reflns_used    38019
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.51
_cell_measurement_theta_min      3.87
_cell_volume                     5624.4(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51756
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.461
_diffrn_reflns_theta_min         3.866
_exptl_absorpt_coefficient_mu    6.668
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       rod
_exptl_crystal_F_000             2972
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0372P)^2^+5.6371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17595
_reflns_number_total             20107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr00973h2.cif
_cod_data_source_block           1_sq_s
_cod_depositor_comments
'Adding full bibliography for 1571521--1571522.cif.'
_cod_original_cell_volume        5624.4(8)
_cod_database_code               1571521
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C01A(H01A), C01D(H01D), C01E(H01E), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C027(H027), C029(H029), C02A(H02A),
 C02B(H02B), C02D(H02D), C02F(H02F), C02H(H02H), C02J(H02J), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02R(H02R), C02S(H02S), C02U(H02U),
 C02V(H02V), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031),
 C033(H033), C034(H034), C035(H035), C036(H036), C037(H037), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E),
 C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03O(H03O), C4(H4), C0AA(H0AA),
  C5(H5), C7(H7), C9(H9), C19(H19), C22(H22), C1(H1), C2(H2), C4AA(H4AA),
 C2AA(H2AA), C3AA(H3AA), C1AA(H1AA), C5AA(H5AA)
;
_shelx_res_checksum              92008
_shelx_fab_checksum              46465
_olex2_submission_special_instructions 'No special instructions were received'