Cuproussiloxane as two self-assemblies, Cu<sub>20</sub>O<sub>20</sub>Si<sub>10</sub>Me<sub>10</sub>R<sub>10</sub> and Cu<sub>24</sub>O<sub>24</sub>Si<sub>12</sub>Me<sub>12</sub>R<sub>12</sub>, with catalytic property.
Jiang, Wenjun; Wang, Jinjin; Chen, Yilin; Chen, Zhikang; Li, Jiancheng; Jiang, Liuyin; Peng, Yanbo; Zhu, Hongping; Dalton transactions (Cambridge, England : 2003) 51 (2022) 12432–12435; doi:10.1039/d2dt01018f

data_7711410
_publ_section_title
;
 Cuproussiloxane as two self-assemblies,
 Cu<sub>20</sub>O<sub>20</sub>Si<sub>10</sub>Me<sub>10</sub>R<sub>10</sub>
 and
 Cu<sub>24</sub>O<sub>24</sub>Si<sub>12</sub>Me<sub>12</sub>R<sub>12</sub>,
 with catalytic property.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12432
_journal_page_last               12435
_journal_paper_doi               10.1039/d2dt01018f
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C192 H348 Cu24 N12 O24 Si24, 4(C7 H8)'
_chemical_formula_sum            'C220 H380 Cu24 N12 O24 Si24'
_chemical_formula_weight         5776.46
_chemical_melting_point          ?
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                116.54(3)
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                102.29(3)
_cell_formula_units_Z            1
_cell_length_a                   18.463(4)
_cell_length_b                   20.693(4)
_cell_length_c                   23.117(5)
_cell_measurement_reflns_used    28146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0245
_cell_measurement_theta_min      2.7966
_cell_volume                     7391(4)
_computing_cell_refinement
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_collection
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_reduction
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.438
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.438
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25202
_diffrn_reflns_point_group_measured_fraction_full 0.438
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.999
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.6092
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7280
_reflns_number_total             11721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           wjj-110610
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7391(3)
_cod_database_code               7711410
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C87
 1.55 with sigma of 0.05
3. Rigid bond restraints
 C67, C68, C69, C67A, C68A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C67A \\sim C68A \\sim C69A: within 6A with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C621) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161), C221(H221), C261(H261), C321(H321), C361(H361),
 C421(H421), C461(H461), C521(H521), C561(H561), C621(H621), C661(H661)
6.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F),
 C69A(H69D,H69E,H69F), C423(H42D,H42E,H42F)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35), C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55),
  C63(H63), C64(H64), C65(H65), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C21(C22,C23,C24,C25,C26), C31(C32,C33,C34,C35,C36),
 C41(C42,C43,C44,C45,C46), C51(C52,C53,C54,C55,C56), C61(C62,C63,C64,C65,C66),
 C71(C72,C73,C74,C75,C76), C81(C82,C83,C84,C85,C86)
6.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F), C162(H16A,H16B,H16C),
 C163(H16D,H16E,H16F), C222(H22A,H22B,H22C), C223(H22D,H22E,H22F), C262(H26A,
 H26B,H26C), C263(H26D,H26E,H26F), C322(H32A,H32B,H32C), C323(H32D,H32E,H32F),
 C362(H36A,H36B,H36C), C363(H36D,H36E,H36F), C422(H42A,H42B,H42C), C462(H46A,
 H46B,H46C), C463(H46D,H46E,H46F), C522(H52A,H52B,H52C), C523(H52D,H52E,H52F),
 C562(H56A,H56B,H56C), C563(H56D,H56E,H56F), C622(H62A,H62B,H62C), C623(H62D,
 H62E,H62F), C662(H66A,H66B,H66C), C663(H66D,H66E,H66F), C77(H77A,H77B,H77C),
 C87(H87A,H87B,H87C)
;
_shelx_res_checksum              41737
_shelx_hkl_checksum              22748
_olex2_submission_special_instructions 'No special instructions were received'