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_7711411
_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, 5.5[C6H8], 2.5[C6H8]'
_chemical_formula_sum            'C240 H412 Cu24 N12 O24 Si24'
_chemical_formula_weight         6048.91
_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             2022-07-26
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.836(3)
_cell_angle_beta                 100.175(3)
_cell_angle_gamma                101.388(3)
_cell_formula_units_Z            1
_cell_length_a                   18.0648(5)
_cell_length_b                   20.5162(6)
_cell_length_c                   23.1502(8)
_cell_measurement_reflns_used    19252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.4860
_cell_measurement_theta_min      2.4000
_cell_volume                     7440.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70498
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        64.920
_diffrn_reflns_theta_max         64.920
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         24414
_refine_ls_number_restraints     1131
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1228
_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^)+(0.1676P)^2^+102.3526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17169
_reflns_number_total             24414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           czk-220718
_cod_depositor_comments
;
The following automatic conversions were performed:

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        7440.9(4)
_cod_database_code               7711411
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.572
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C27(H27), C30(H30), C43(H43), C46(H46), C59(H59),
 C62(H62), C75(H75), C78(H78), C91(H91), C94(H94)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C23(H23), C24(H24), C25(H25), C39(H39), C40(H40),
 C41(H41), C55(H55), C56(H56), C57(H57), C71(H71), C72(H72), C73(H73), C87(H87),
  C88(H88), C89(H89)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 341 electrons were 
found in a volume of 2190\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 5.5[C6H8], 2.5[C6H8] per Formula Unit 
which account for 352 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              60290
_shelx_hkl_checksum              25630
_shelx_fab_checksum              28365
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;