The lanthanide contraction effect and organic additives impact the coordination structures of lanthanide ions with symmetrical octamethyl-substituted cucurbit[6]uril ligands
Lin, Rui-Lian; Zhou, Jia-Jia; Zhou, Fu Hou; Sun, Wen-Qi; Liu, Jing-Xin; Chen, Kai; CrystEngComm 21 (2019) 5641–; doi:10.1039/C9CE00812H

data_7233567
_publ_section_title
;
 The lanthanide contraction effect and organic additives impact the
 coordination structures of lanthanide ions with symmetrical
 octamethyl-substituted cucurbit[6]uril ligands
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5641
_journal_paper_doi               10.1039/C9CE00812H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C44 H84 Cd2 Cl10 N24 Nd2 O28'
_chemical_formula_weight         2265.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                79.253(6)
_cell_angle_beta                 64.689(7)
_cell_angle_gamma                81.772(7)
_cell_formula_units_Z            1
_cell_length_a                   12.023(6)
_cell_length_b                   12.837(6)
_cell_length_c                   13.440(6)
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.57
_cell_volume                     1837.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9872
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.7281
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (brucker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         4.949
_refine_diff_density_min         -3.905
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4014
_refine_ls_wR_factor_ref         0.4402
_reflns_number_gt                3878
_reflns_number_total             6447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233566--7233575.cif.
;
_cod_original_cell_volume        1837.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233567