M(II) effect on encapsulation of guests into a series of M<sub>3</sub>L<sub>2</sub> chiral cages: enantio-recognition.
Kim, Dongwon; Kim, Gyeongmin; Kim, Gyeongwoo; Park, Junmyeong; Han, Jihun; Hossain, Mohammad Mozammal; Jung, Ok-Sang; Lee, Young-A; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10704–10711; doi:10.1039/d4dt01198h

data_7716324
_publ_section_title
;
 M(II) effect on encapsulation of guests into a series of
 M<sub>3</sub>L<sub>2</sub> chiral cages: enantio-recognition.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10704
_journal_page_last               10711
_journal_paper_doi               10.1039/d4dt01198h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C111 H112 N12 O30 Zn3, 6(ClO4), H2O, 7(C3H6O)'
_chemical_formula_sum            'C132 H156 Cl6 N12 O62 Zn3'
_chemical_formula_weight         3311.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.173(3)
_cell_length_b                   24.840(3)
_cell_length_c                   14.5386(18)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.16
_cell_volume                     8368.7(18)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            176133
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.846
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 3941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16413
_refine_ls_number_restraints     928
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1393P)^2^+1.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11069
_reflns_number_total             16413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01198h2.cif
_cod_data_source_block           Zn3_srL2_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716315--7716324.cif.
;
_cod_original_cell_volume        8368.8(18)
_cod_database_code               7716324
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              8550
_shelx_hkl_checksum              16482
_shelx_fab_checksum              51171