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_7060040
_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
'C150 H192 N100 O74 Y4, 4.17(Cl), 4(O), C30 H30 N20 O10'
_chemical_formula_sum            'C180 H222 Cl4.16 N120 O88 Y4'
_chemical_formula_weight         5978.05
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-06
_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                89.68(3)
_cell_angle_beta                 80.68(3)
_cell_angle_gamma                73.87(3)
_cell_formula_units_Z            2
_cell_length_a                   21.587(4)
_cell_length_b                   22.499(5)
_cell_length_c                   40.093(8)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.943
_cell_volume                     18443(7)
_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 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71077
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            218308
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.943
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       needle
_exptl_crystal_F_000             6146
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3644
_refine_ls_number_reflns         60929
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1037
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34779
_reflns_number_total             60929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           p-1_a
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_database_code               7060040
_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. Restrained distances
 H2WA-H65A
 2 with sigma of 0.02
 H10H-H9WB
 2 with sigma of 0.02
 H12H-H14B
 2 with sigma of 0.02
3. Others
 Fixed Sof: Cl(0.33333) Cl1(0.5) Cl2(0.33333) Cl3(0.5) Cl4(0.33333)
 Cl5(0.33333) Cl6(0.33333) Cl7(0.33333) Cl8(0.33333) Cl10(0.33333) Cl11(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB),
 O10W(H10A,H10B), O11W(H11A,H11B), O12W(H12A,H12B), O13W(H13A,H13B), O14W(H14A,
 H14B), O15W(H15A,H15B), O17W(H17A,H17B), O18W(H18A,H18B), O19W(H19A,H19B),
 O20W(H20A,H20B), O22W(H22A,H22B), O23W(H23A,H23B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C20(H20), C21(H21),
 C26(H26), C27(H27), C32(H32), C33(H33), C38(H38), C39(H39), C44(H44), C45(H45),
  C50(H50), C51(H51), C56(H56), C57(H57), C62(H62), C63(H63), C68(H68),
 C69(H69), C74(H74), C75(H75), C80(H80), C81(H81), C86(H86), C87(H87), C92(H92),
  C93(H93), C98(H98), C99(H99), C104(H104), C105(H105), C110(H110), C111(H111),
 C116(H116), C117(H117), C122(H122), C123(H123), C128(H128), C129(H129),
 C134(H134), C135(H135), C140(H140), C141(H141), C146(H146), C147(H147),
 C152(H152), C153(H153), C158(H158), C159(H159), C164(H164), C165(H165),
 C170(H170), C171(H171), C176(H176), C177(H177)
4.c Secondary CH2 refined with riding coordinates:
 C0AN(H0AA,H0AB), C5(H5A,H5B), C6(H6A,H6B), C09M(H09A,H09B), C11(H11C,H11D),
 C12(H12C,H12D), C17(H17C,H17D), C18(H18C,H18D), C23(H23C,H23D), C24(H24A,H24B),
  C29(H29A,H29B), C30(H30A,H30B), C35(H35A,H35B), C36(H36A,H36B), C41(H41A,
 H41B), C42(H42A,H42B), C47(H47A,H47B), C48(H48A,H48B), C53(H53A,H53B),
 C54(H54A,H54B), C59(H59A,H59B), C60(H60A,H60B), C65(H65A,H65B), C66(H66A,H66B),
  C71(H71A,H71B), C72(H72A,H72B), C77(H77A,H77B), C78(H78A,H78B), C83(H83A,
 H83B), C84(H84A,H84B), C89(H89A,H89B), C90(H90A,H90B), C95(H95A,H95B),
 C96(H96A,H96B), C101(H10C,H10D), C102(H10E,H10F), C107(H10G,H10H), C108(H10I,
 H10J), C113(H11E,H11F), C114(H11G,H11H), C119(H11I,H11J), C120(H12E,H12F),
 C125(H12G,H12H), C126(H12I,H12J), C131(H13C,H13D), C132(H13E,H13F), C137(H13G,
 H13H), C138(H13I,H13J), C143(H14C,H14D), C144(H14E,H14F), C149(H14G,H14H),
 C150(H15C,H15D), C155(H15E,H15F), C156(H15G,H15H), C161(H16A,H16B), C162(H16C,
 H16D), C167(H16E,H16F), C168(H16G,H16H), C173(H17E,H17F), C174(H17G,H17H)
;
_shelx_res_checksum              96283
_shelx_fab_checksum              19234
_olex2_submission_special_instructions 'No special instructions were received'