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_7060042
_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         'C60 H60 Gd5 N40 O40, 12(Cl)'
_chemical_formula_sum            'C60 H60 Cl12 Gd5 N40 O40'
_chemical_formula_weight         3193.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.683(2)
_cell_length_b                   22.045(4)
_cell_length_c                   31.292(6)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.994
_cell_measurement_theta_min      1.130
_cell_volume                     7369(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71078
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.130
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.4347
_exptl_absorpt_correction_T_min  0.3454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7946.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.897
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0891
_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^)+(0.2000P)^2^+60.8760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2892
_refine_ls_wR_factor_ref         0.2898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             3607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           immm_a
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_original_cell_volume        7369(3)
_cod_database_code               7060042
_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
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. Others
 Fixed Sof: Gd1(0.25) Gd2(0.25) Gd3(0.125) O4(0.25) O6(0.25) O7(0.25) O8(0.5)
 O9(0.25) O10(0.25) O11(0.25)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B)
5. Void  Vol/Ang^3  #Electrons
   1      181.0         48.9
   2      667.4        147.6
   3      181.0         49.5
   4      667.4        147.6
   5      181.0         49.5
   6      181.0         48.9
;
_shelx_res_checksum              63718
_shelx_fab_checksum              2346
_olex2_submission_special_instructions 'No special instructions were received'