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_7060041
_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 La4.13 N40 O48, 10(Cl)'
_chemical_formula_sum            'C60 H60 Cl10 La4.12 N40 O48'
_chemical_formula_weight         3036.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_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                 125.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.033(7)
_cell_length_b                   10.727(2)
_cell_length_c                   22.432(5)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      1.109
_cell_volume                     7292(4)
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.109
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.6066.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             2978
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1055P)^2^+38.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6821
_reflns_number_total             7571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03962d2.cif
_cod_data_source_block           c2bym_sq
_cod_depositor_comments
'Adding full bibliography for 7060040--7060043.cif.'
_cod_original_cell_volume        7293(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7060041
_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. Others
 Fixed Sof: La3(0.03125)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B), C13(H13A,H13B), C17(H17A,H17B)
;
_shelx_res_checksum              3255
_shelx_fab_checksum              91740
_olex2_submission_special_instructions 'No special instructions were received'