Yttrium and lanthanide (Ln = La and Gd) complexes with cucurbit[10]uril: crystals transforming from supramolecular frameworks to coordination nanotubes
Zhang, Yingjie; Liu, Ming; Karatchevtseva, Inna; Price, Jason R.; Tao, Zhu; Wei, Gang; New Journal of Chemistry 44 (2020) 18208–18215; doi:10.1039/D0NJ03962D

data_7060043
_publ_section_title
;
 Yttrium and lanthanide (Ln = La and Gd) complexes with cucurbit[10]uril:
 crystals transforming from supramolecular frameworks to coordination
 nanotubes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18208
_journal_page_last               18215
_journal_paper_doi               10.1039/D0NJ03962D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'0.5(C120 H120 N80 O89 Y12), 10(Cl), 2(H2 O), 2.5(O)'
_chemical_formula_sum            'C60 H64 Cl10 N40 O49 Y6'
_chemical_formula_weight         3017.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-28 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.038(7)
_cell_length_b                   21.726(4)
_cell_length_c                   21.221(4)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.141
_cell_volume                     14427(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71085
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78211
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.141
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12084
_refine_ls_number_restraints     903
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+135.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_ref         0.3187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10102
_reflns_number_total             12084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           c2byc_a
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7060043
_shelx_shelxl_version_number     2014/7
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9W) = Uanis(O5W)
3. 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
4. Others
 Fixed Sof: Y1(0.2) Y5(0.1) Y6(0.2) O1W(0.5) O2W(0.5) O3W(0.75) O5W(0.5)
 O6W(0.75) O7W(0.75) O8W(0.5) O9W(0.5) O10W(0.5) O11W(0.5) O13W(0.5) O14W(0.75)
 O21(0.75) O23W(0.5) O17W(0.5) O16W(0.5) O20W(0.5) O21W(0.5) O24W(0.25)
5.a Free rotating group:
 O19W(H19C,H19D)
5.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C22(H22), C23(H23),
 C27(H27), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C01P(H01A,H01B), C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B),
 C14(H14A,H14B), C19(H19A,H19B), C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B)
;
_shelx_res_checksum              79741
_shelx_fab_checksum              49708
_olex2_submission_special_instructions 'No special instructions were received'