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_7711413
_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, 6.5(C7 H8), 2(C1.75)'
_chemical_formula_sum            'C209 H342 Cu20 N10 O20 Si20'
_chemical_formula_weight         5147.51
_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
_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                90.0630(10)
_cell_angle_beta                 106.3980(10)
_cell_angle_gamma                112.0060(10)
_cell_formula_units_Z            2
_cell_length_a                   21.1659(3)
_cell_length_b                   26.5516(3)
_cell_length_c                   26.8313(4)
_cell_measurement_reflns_used    28146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0245
_cell_measurement_theta_min      2.7966
_cell_volume                     13314.5(3)
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            132928
_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         2.700
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             5372
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2364
_refine_ls_number_reflns         52225
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+19.1473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36322
_reflns_number_total             52225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           wjj-111116
_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_cell_volume        13314.4(3)
_cod_database_code               7711413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.666
_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
 C171-C177 = C131-C137 = C51A-C57A = C241-C247 = C71A-C77A
 1.55 with sigma of 0.05
 C182-C187 = C72A-C77A
 2.5 with sigma of 0.05
3. Others
 Fixed Sof: C131(0.5) C132(0.5) H132(0.5) C133(0.5) H133(0.5) C134(0.5)
 H134(0.5) C135(0.5) H135(0.5) C136(0.5) H136(0.5) C137(0.5) H13a(0.5)
 H13b(0.5) H13c(0.5) C151(0.65) C152(0.65) H152(0.65) C153(0.65) H153(0.65)
 C154(0.65) H154(0.65) C155(0.65) H155(0.65) C156(0.65) H156(0.65) C157(0.65)
 H15a(0.65) H15b(0.65) H15c(0.65) C51A(0.35) C52A(0.35) H52g(0.35) C53A(0.35)
 H53A(0.35) C54A(0.35) H54A(0.35) C55A(0.35) H55A(0.35) C56A(0.35) H56g(0.35)
 C57A(0.35) H57d(0.35) H57e(0.35) H57f(0.35) C181(0.5) C182(0.5) H182(0.5)
 C183(0.5) H183(0.5) C184(0.5) H184(0.5) C185(0.5) H185(0.5) C186(0.5)
 H186(0.5) C187(0.5) H18d(0.5) H18e(0.5) H18f(0.5) C201(0.5) C202(0.5)
 H202(0.5) C203(0.5) H203(0.5) C204(0.5) H204(0.5) C205(0.5) H205(0.5)
 C206(0.5) H206(0.5) C207(0.5) H20d(0.5) H20e(0.5) H20f(0.5) C211(0.5)
 C212(0.25) C213(0.5) C214(0.25) C215(0.25) C71A(0.5) C72A(0.5) H72g(0.5)
 C73A(0.5) H73A(0.5) C74A(0.5) H74A(0.5) C75A(0.5) H75A(0.5) C76A(0.5)
 H76g(0.5) C77A(0.5) H77d(0.5) H77e(0.5) H77f(0.5) C171(0.5) C172(0.5)
 H172(0.5) C173(0.5) H173(0.5) C174(0.5) H174(0.5) C175(0.5) H175(0.5)
 C176(0.5) H176(0.5) C177(0.5) H17d(0.5) H17e(0.5) H17f(0.5) C231(0.25)
 C232(0.25) C233(0.5) C234(0.5) C235(0.25) C41A(0.5) C42A(0.5) H42g(0.5)
 C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5) C46A(0.5)
 H46g(0.5) C47A(0.5) H47d(0.5) H47e(0.5) H47f(0.5) C241(0.5) C242(0.5)
 H242(0.5) C243(0.5) H243(0.5) C244(0.5) H244(0.5) C245(0.5) H245(0.5)
 C246(0.5) H246(0.5) C247(0.5) H24a(0.5) H24b(0.5) H24c(0.5)
4.a Ternary CH refined with riding coordinates:
 C111(H111), C114(H114), 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)
4.b Me refined with riding coordinates:
 C17(H17a,H17b,H17c), C47(H47a,H47b,H47c), C77(H77a,H77b,H77c), C137(H13a,H13b,
 H13c), C147(H14a,H14b,H14c), C157(H15a,H15b,H15c), C57A(H57d,H57e,H57f),
 C187(H18d,H18e,H18f), C197(H19d,H19e,H19f), C207(H20d,H20e,H20f), C77A(H77d,
 H77e,H77f), C177(H17d,H17e,H17f), C47A(H47d,H47e,H47f), C247(H24a,H24b,H24c)
4.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), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C142(H142), C143(H143), C144(H144), C145(H145), C146(H146), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C52A(H52g), C53A(H53A),
 C54A(H54A), C55A(H55A), C56A(H56g), C182(H182), C183(H183), C184(H184),
 C185(H185), C186(H186), C192(H192), C193(H193), C194(H194), C195(H195),
 C196(H196), C202(H202), C203(H203), C204(H204), C205(H205), C206(H206),
 C72A(H72g), C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76g), C172(H172),
 C173(H173), C174(H174), C175(H175), C176(H176), C42A(H42g), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46g), C242(H242), C243(H243), C244(H244),
 C245(H245), C246(H246)
4.d Fitted hexagon refined as free rotating group:
 C131(C132,C133,C134,C135,C136), C141(C142,C143,C144,C145,C146), C151(C152,
 C153,C154,C155,C156), C51A(C52A,C53A,C54A,C55A,C56A), C181(C182,C183,C184,C185,
 C186), C191(C192,C193,C194,C195,C196), C201(C202,C203,C204,C205,C206),
 C71A(C72A,C73A,C74A,C75A,C76A), C171(C172,C173,C174,C175,C176), C41A(C42A,C43A,
 C44A,C45A,C46A), C241(C242,C243,C244,C245,C246)
4.e Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), 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), 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), C67(H67a,H67b,H67c), C68(H68a,H68b,H68c), C69(H69a,H69b,H69c),
 C70(H70a,H70b,H70c), 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(H10d,H10e,H10f), C107(H10g,H10h,H10i), C108(H10j,H10k,H10l), C109(H10m,
 H10n,H10o), C112(H11a,H11b,H11c), C113(H11d,H11e,H11f), C115(H11g,H11h,H11i),
 C116(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)
;
_shelx_res_checksum              39517
_shelx_hkl_checksum              33242
_olex2_submission_special_instructions 'No special instructions were received'