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_7711412
_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
'C160 H290 Cu20 N10 O20 Si20, C6 H14, 0.5(C H2 Cl2), C6 H6'
_chemical_formula_sum            'C172.5 H311 Cl Cu20 N10 O20 Si20'
_chemical_formula_weight         4713.34
_chemical_melting_point          ?
_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             2022-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9559(4)
_cell_length_b                   34.2763(8)
_cell_length_c                   39.5585(10)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0584
_cell_measurement_theta_min      2.7800
_cell_volume                     23897.1(10)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0763
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            132647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             9812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2331
_refine_ls_number_reflns         46860
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29991
_reflns_number_total             46860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           wjj-111130
_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_absorpt_correction_type' value 'multi-scan ' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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_formula_sum        'C172.50 H311 Cl Cu20 N10 O20 Si20'
_cod_database_code               7711412
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.726
_shelx_estimated_absorpt_t_min   0.600
_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. Restrained distances
 C11A-C12A = C12A-C13A = C13A-C14A = C14A-C15A = C15A-C16A
 1.55 with sigma of 0.05
 C21A-C22A = C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A
 1.55 with sigma of 0.05
 C1-Cl1 = C1-Cl2 = C1C-Cl1A = C1C-Cl2A
 1.75 with sigma of 0.05
3. Rigid bond restraints
 Si15, C57, C58, C59, Si5A, C57A, C58A, C59A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si20, C107, C108, C109, Si2A, C07A, C08A, C09A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C110, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Si15 \\sim C57 \\sim C58 \\sim C59 \\sim Si5A \\sim C57A \\sim C58A \\sim C59A:
within 8A with sigma of 0.02 and sigma for terminal atoms of 0.02
Si20 \\sim C107 \\sim C108 \\sim C109 \\sim Si2A \\sim C07A \\sim C08A \\sim
C09A: within 8A with sigma of 0.02 and sigma for terminal atoms of 0.02
C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within 6A with
sigma of 0.02 and sigma for terminal atoms of 0.02
5. Others
 Sof(Si5A)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58A)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(Si15)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Sof(Si2A)=Sof(C07A)=Sof(H07A)=Sof(H07B)=Sof(H07C)=Sof(C08A)=Sof(H08A)=
 Sof(H08B)=Sof(H08C)=Sof(C09A)=Sof(H09A)=Sof(H09B)=Sof(H09C)=1-FVAR(2)
 Sof(Si20)=Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C108)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C109)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(2)
 Fixed Sof: C11A(0.5) H11M(0.5) H11N(0.5) H11O(0.5) C12A(0.5) H12G(0.5)
 H12H(0.5) C13A(0.5) H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5)
 C15A(0.5) H15A(0.5) H15B(0.5) C16A(0.5) H16G(0.5) H16H(0.5) H16I(0.5)
 Cl1(0.25) Cl2(0.25) C1(0.25) H1C(0.25) H1D(0.25) Cl1A(0.25) Cl2A(0.25)
 C1C(0.25) H1CA(0.25) H1CB(0.25) C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C22A(0.5) H22G(0.5) H22H(0.5) C24A(0.5) H24A(0.5) H24B(0.5) C23A(0.5)
 H23A(0.5) H23B(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26A(0.5) H26G(0.5)
 H26H(0.5) H26I(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) H1B(0.5)
 C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5) C5B(0.5) H5B(0.5)
 C6B(0.5) H6B(0.5)
6.a Ternary CH refined with riding coordinates:
 C110(H110), C113(H113), C121(H121), C161(H161), C221(H221), C261(H261),
 C321(H321), C361(H361), C421(H421), C461(H461), C521(H521), C561(H561),
 C621(H621), C661(H661), C721(H721), C761(H761), C821(H821), C861(H861),
 C921(H921), C961(H961)
6.b Secondary CH2 refined with riding coordinates:
 C12A(H12G,H12H), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B), C1(H1C,
 H1D), C1C(H1CA,H1CB), C22A(H22G,H22H), C24A(H24A,H24B), C23A(H23A,H23B),
 C25A(H25A,H25B)
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), C73(H73), C74(H74), C75(H75), C83(H83),
 C84(H84), C85(H85), C93(H93), C94(H94), C95(H95), C103(H103), C104(H104),
 C105(H105), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
6.d Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B)
6.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C57A(H57D,H57E,
 H57F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C107(H10A,H10B,H10C),
 C108(H10D,H10E,H10F), C109(H10G,H10H,H10I), C07A(H07A,H07B,H07C), C08A(H08A,
 H08B,H08C), C09A(H09A,H09B,H09C), C10(H10J,H10K,H10L), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), 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), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10M,H10N,H10O), C111(H11A,H11B,H11C),
 C112(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,H11K,H11L), 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), C423(H42D,H42E,H42F), 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), C722(H72A,H72B,H72C),
 C723(H72D,H72E,H72F), C762(H76A,H76B,H76C), C763(H76D,H76E,H76F), C822(H82A,
 H82B,H82C), C823(H82D,H82E,H82F), C862(H86A,H86B,H86C), C863(H86D,H86E,H86F),
 C922(H92A,H92B,H92C), C923(H92D,H92E,H92F), C962(H96A,H96B,H96C), C963(H96D,
 H96E,H96F), C11A(H11M,H11N,H11O), C16A(H16G,H16H,H16I), C21A(H21A,H21B,H21C),
 C26A(H26G,H26H,H26I)
;
_shelx_res_checksum              69468
_shelx_hkl_checksum              87569
_olex2_submission_special_instructions 'No special instructions were received'