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_7233568
_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 H78 Cd Cl5 Ho N24 O25'
_chemical_formula_weight         1797.88
_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                81.044(3)
_cell_angle_beta                 87.516(3)
_cell_angle_gamma                87.398(3)
_cell_formula_units_Z            2
_cell_length_a                   12.298(2)
_cell_length_b                   15.480(3)
_cell_length_c                   18.540(4)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.24
_cell_volume                     3480.5(12)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19731
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (brucker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         13360
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                9462
_reflns_number_total             13360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           p_CCDC1
_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_sg_symbol_H-M      P-1
_cod_database_code               7233568