#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:23:43 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233571
loop_
_publ_author_name
'Lin, Rui-Lian'
'Zhou, Jia-Jia'
'Zhou, Fu Hou'
'Sun, Wen-Qi'
'Liu, Jing-Xin'
'Chen, Kai'
_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            'C56 H108 Cd2 Cl12 Ho2 N24 O38'
_chemical_formula_weight         2705.74
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                90.00
_cell_angle_beta                 122.546(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.532(10)
_cell_length_b                   15.111(7)
_cell_length_c                   17.840(9)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.35
_cell_volume                     4666(4)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13730
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2699
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.563
_refine_diff_density_min         -4.003
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                3521
_reflns_number_total             5579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           p_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/m
_cod_database_code               7233571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ho1 Ho 0.69325(3) 0.0000 0.34505(3) 0.0413(2) Uani 1 2 d S
O1 O 0.3330(3) 0.2118(4) -0.1574(4) 0.0494(14) Uani 1 1 d .
O3 O 0.2681(3) 0.1200(4) -0.0413(3) 0.0466(14) Uani 1 1 d .
O2 O 0.5893(3) 0.0954(4) 0.2771(4) 0.0444(13) Uani 1 1 d .
O4 O 0.6418(8) 0.0000 0.1772(7) 0.095(4) Uani 1 2 d S
N6 N 0.4559(3) 0.2668(4) -0.1071(4) 0.0360(14) Uani 1 1 d .
N5 N 0.4115(4) 0.2737(4) -0.0179(4) 0.0373(14) Uani 1 1 d .
N4 N 0.3582(4) 0.2136(5) 0.0659(4) 0.0399(15) Uani 1 1 d .
N3 N 0.4943(4) 0.1956(4) 0.1906(4) 0.0365(14) Uani 1 1 d .
N2 N 0.3404(4) 0.0815(4) 0.1068(4) 0.0388(14) Uani 1 1 d .
N1 N 0.4656(4) 0.0822(4) 0.2476(4) 0.0360(14) Uani 1 1 d .
C12 C 0.3945(4) 0.2481(5) -0.0997(5) 0.0366(16) Uani 1 1 d .
C11 C 0.3516(5) 0.1414(6) 0.2444(5) 0.050(2) Uani 1 1 d .
H11A H 0.3402 0.0855 0.2603 0.075 Uiso 1 1 calc R
H11B H 0.3045 0.1736 0.2074 0.075 Uiso 1 1 calc R
H11C H 0.3852 0.1749 0.2973 0.075 Uiso 1 1 calc R
C10 C 0.3525(5) 0.2808(5) 0.0038(5) 0.0394(17) Uani 1 1 d .
H10A H 0.3020 0.2766 -0.0508 0.047 Uiso 1 1 calc R
H10B H 0.3564 0.3388 0.0292 0.047 Uiso 1 1 calc R
C9 C 0.4069(5) 0.2994(6) 0.2047(6) 0.050(2) Uani 1 1 d .
H9A H 0.4211 0.3490 0.1829 0.075 Uiso 1 1 calc R
H9B H 0.4410 0.2959 0.2681 0.075 Uiso 1 1 calc R
H9C H 0.3547 0.3067 0.1897 0.075 Uiso 1 1 calc R
C8 C 0.3912(5) 0.1259(5) 0.1941(5) 0.0403(17) Uani 1 1 d .
C7 C 0.4789(6) 0.0000 0.2971(6) 0.036(2) Uani 1 2 d S
H7A H 0.5319 0.0000 0.3476 0.044 Uiso 1 2 calc SR
H7B H 0.4457 0.0000 0.3203 0.044 Uiso 1 2 calc SR
C6 C 0.4129(4) 0.2144(5) 0.1624(5) 0.0367(16) Uani 1 1 d .
C5 C 0.2960(6) 0.0000 0.0977(8) 0.044(3) Uani 1 2 d S
H5A H 0.2479 0.0000 0.0400 0.053 Uiso 1 2 calc SR
H5B H 0.2834 0.0000 0.1428 0.053 Uiso 1 2 calc SR
C4 C 0.4851(4) 0.3170(5) 0.0318(5) 0.0365(17) Uani 1 1 d .
H4A H 0.4805 0.3772 0.0489 0.044 Uiso 1 1 calc R
C3 C 0.3181(4) 0.1359(5) 0.0354(5) 0.0338(16) Uani 1 1 d .
C2 C 0.5464(4) 0.2609(5) 0.1900(4) 0.0357(16) Uani 1 1 d .
H2A H 0.5339 0.3185 0.2028 0.043 Uiso 1 1 calc R
H2B H 0.5988 0.2468 0.2376 0.043 Uiso 1 1 calc R
C1 C 0.5212(4) 0.1211(5) 0.2401(5) 0.0365(16) Uani 1 1 d .
C05 C 0.4947(10) 0.0000 0.0698(12) 0.081(5) Uani 1 2 d S
H05A H 0.4899 0.0000 0.1188 0.097 Uiso 1 2 calc SR
C04 C 0.5683(13) 0.0000 0.0857(15) 0.092(6) Uani 1 2 d S
C03 C 0.5692(12) 0.0000 0.0097(10) 0.087(5) Uani 1 2 d S
H03A H 0.6166 0.0000 0.0143 0.104 Uiso 1 2 calc SR
C02 C 0.4333(7) 0.0424(9) 0.4692(8) 0.092(5) Uani 1 1 d .
H02A H 0.3874 0.0732 0.4479 0.110 Uiso 1 1 calc R
C01 C 0.5000 0.0870(12) 0.5000 0.098(8) Uani 1 2 d S
Cd1 Cd 0.14983(6) 0.0000 0.24366(6) 0.0550(3) Uani 1 2 d S
Cl1 Cl 0.0140(2) 0.0000 0.2032(3) 0.0623(9) Uani 1 2 d S
Cl2 Cl 0.22139(16) 0.12748(17) 0.34051(15) 0.0667(7) Uani 1 1 d .
Cl3 Cl 0.1329(2) 0.0000 0.0979(2) 0.0670(10) Uani 1 2 d S
Cl5 Cl 0.4108(4) 0.3228(5) 0.4462(7) 0.230(4) Uani 1 1 d .
O1W O 0.8251(5) 0.0000 0.4560(6) 0.071(3) Uani 1 2 d S
O2W O 0.6970(5) 0.0941(5) 0.4514(4) 0.074(2) Uani 1 1 d .
O3W O 0.7448(4) -0.1209(5) 0.3136(5) 0.073(2) Uani 1 1 d .
O5 O 0.5000 0.1786(10) 0.5000 0.268(19) Uani 1 2 d S
H5C H 0.5000 0.2328 0.5000 0.321 Uiso 1 2 d SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ho1 O2 77.4(3) 6 .
O2 Ho1 O3W 141.0(2) 6 6
O2 Ho1 O3W 78.2(2) . 6
O2 Ho1 O3W 78.2(2) 6 .
O2 Ho1 O3W 141.0(2) . .
O3W Ho1 O3W 103.4(4) 6 .
O2 Ho1 O2W 115.0(3) 6 .
O2 Ho1 O2W 70.3(2) . .
O3W Ho1 O2W 84.2(3) 6 .
O3W Ho1 O2W 148.5(3) . .
O2 Ho1 O2W 70.3(2) 6 6
O2 Ho1 O2W 115.0(3) . 6
O3W Ho1 O2W 148.5(3) 6 6
O3W Ho1 O2W 84.2(3) . 6
O2W Ho1 O2W 74.9(4) . 6
O2 Ho1 O1W 140.02(16) 6 .
O2 Ho1 O1W 140.02(16) . .
O3W Ho1 O1W 74.6(2) 6 .
O3W Ho1 O1W 74.6(2) . .
O2W Ho1 O1W 78.2(3) . .
O2W Ho1 O1W 78.2(3) 6 .
O2 Ho1 O4 72.9(3) 6 .
O2 Ho1 O4 72.9(3) . .
O3W Ho1 O4 71.1(3) 6 .
O3W Ho1 O4 71.1(3) . .
O2W Ho1 O4 139.0(2) . .
O2W Ho1 O4 139.0(2) 6 .
O1W Ho1 O4 123.1(4) . .
C1 O2 Ho1 158.7(5) . .
C04 O4 Ho1 143.0(10) . .
C12 N6 C4 111.9(6) . 2_655
C12 N6 C2 124.0(6) . 2_655
C4 N6 C2 121.8(6) 2_655 2_655
C12 N5 C4 111.7(6) . .
C12 N5 C10 122.3(6) . .
C4 N5 C10 123.4(6) . .
C3 N4 C10 120.7(6) . .
C3 N4 C6 113.1(6) . .
C10 N4 C6 125.6(7) . .
C1 N3 C2 121.6(6) . .
C1 N3 C6 111.7(6) . .
C2 N3 C6 124.2(6) . .
C3 N2 C5 121.0(7) . .
C3 N2 C8 113.4(6) . .
C5 N2 C8 122.1(7) . .
C1 N1 C8 112.5(6) . .
C1 N1 C7 122.4(7) . .
C8 N1 C7 124.9(7) . .
O1 C12 N5 125.0(7) . .
O1 C12 N6 125.9(7) . .
N5 C12 N6 109.1(6) . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N5 C10 N4 114.2(6) . .
N5 C10 H10A 108.7 . .
N4 C10 H10A 108.7 . .
N5 C10 H10B 108.7 . .
N4 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C8 N2 112.3(6) . .
N1 C8 C11 112.9(6) . .
N2 C8 C11 113.0(7) . .
N1 C8 C6 102.5(6) . .
N2 C8 C6 100.3(6) . .
C11 C8 C6 114.7(7) . .
N1 C7 N1 116.4(8) 6 .
N1 C7 H7A 108.2 6 .
N1 C7 H7A 108.2 . .
N1 C7 H7B 108.2 6 .
N1 C7 H7B 108.2 . .
H7A C7 H7B 107.3 . .
N4 C6 N3 114.0(6) . .
N4 C6 C9 111.9(6) . .
N3 C6 C9 111.5(7) . .
N4 C6 C8 102.9(6) . .
N3 C6 C8 101.3(5) . .
C9 C6 C8 114.5(6) . .
N2 C5 N2 111.8(9) . 6
N2 C5 H5A 109.3 . .
N2 C5 H5A 109.3 6 .
N2 C5 H5B 109.3 . .
N2 C5 H5B 109.3 6 .
H5A C5 H5B 107.9 . .
N5 C4 N6 114.3(6) . 2_655
N5 C4 C4 104.3(6) . 2_655
N6 C4 C4 102.5(7) 2_655 2_655
N5 C4 H4A 111.7 . .
N6 C4 H4A 111.7 2_655 .
C4 C4 H4A 111.7 2_655 .
O3 C3 N4 125.5(7) . .
O3 C3 N2 125.9(7) . .
N4 C3 N2 108.5(6) . .
N6 C2 N3 115.2(6) 2_655 .
N6 C2 H2A 108.5 2_655 .
N3 C2 H2A 108.5 . .
N6 C2 H2B 108.5 2_655 .
N3 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
O2 C1 N3 123.7(7) . .
O2 C1 N1 125.3(7) . .
N3 C1 N1 110.8(7) . .
C03 C05 C04 125(2) 5_655 .
C03 C05 H05A 117.7 5_655 .
C04 C05 H05A 117.7 . .
C03 C04 C05 113(2) . .
C03 C04 O4 122.2(18) . .
C05 C04 O4 124.6(17) . .
C05 C03 C04 122(2) 5_655 .
C05 C03 H03A 118.9 5_655 .
C04 C03 H03A 118.9 . .
C02 C02 C01 120.0(9) 6 .
C02 C02 H02A 120.0 6 .
C01 C02 H02A 120.0 . .
C02 C01 C02 120.1(18) 2_656 .
C02 C01 O5 120.0(9) 2_656 .
C02 C01 O5 120.0(9) . .
Cl3 Cd1 Cl2 115.88(9) . .
Cl3 Cd1 Cl2 115.88(9) . 6
Cl2 Cd1 Cl2 102.24(12) . 6
Cl3 Cd1 Cl1 101.41(13) . .
Cl2 Cd1 Cl1 110.85(9) . .
Cl2 Cd1 Cl1 110.85(9) 6 .
C01 O5 H5C 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O2 2.307(5) 6
Ho1 O2 2.307(5) .
Ho1 O3W 2.327(7) 6
Ho1 O3W 2.327(7) .
Ho1 O2W 2.339(7) .
Ho1 O2W 2.339(7) 6
Ho1 O1W 2.341(9) .
Ho1 O4 2.585(11) .
O1 C12 1.248(9) .
O3 C3 1.213(9) .
O2 C1 1.244(9) .
O4 C04 1.51(2) .
N6 C12 1.366(10) .
N6 C4 1.449(9) 2_655
N6 C2 1.457(9) 2_655
N5 C12 1.360(9) .
N5 C4 1.434(9) .
N5 C10 1.460(10) .
N4 C3 1.367(10) .
N4 C10 1.462(10) .
N4 C6 1.465(9) .
N3 C1 1.352(10) .
N3 C2 1.459(10) .
N3 C6 1.491(10) .
N2 C3 1.371(9) .
N2 C5 1.487(9) .
N2 C8 1.488(10) .
N1 C1 1.355(10) .
N1 C8 1.453(10) .
N1 C7 1.462(8) .
C11 C8 1.518(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 C6 1.528(11) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C8 C6 1.606(11) .
C7 N1 1.462(8) 6
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C5 N2 1.487(9) 6
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4 N6 1.449(9) 2_655
C4 C4 1.552(15) 2_655
C4 H4A 0.9800 .
C2 N6 1.457(9) 2_655
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C05 C03 1.32(2) 5_655
C05 C04 1.38(3) .
C05 H05A 0.9300 .
C04 C03 1.37(2) .
C03 C05 1.32(2) 5_655
C03 H03A 0.9300 .
C02 C02 1.28(3) 6
C02 C01 1.349(17) .
C02 H02A 0.9300 .
C01 C02 1.349(17) 2_656
C01 O5 1.38(2) .
Cd1 Cl3 2.430(4) .
Cd1 Cl2 2.475(3) .
Cd1 Cl2 2.475(3) 6
Cd1 Cl1 2.477(4) .
O5 H5C 0.8186 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 0.500 297 96 ' '
2 0.500 0.500 0.500 296 96 ' '
