Pair of chiral molecular ladders and successive hydration in single-crystal-to-single-crystal mode
Park, Junmyeong; Kim, Dongwon; Kim, Dongwook; Jung, Ok-Sang; CrystEngComm 23 (2021) 8546–8552; doi:10.1039/D1CE01332G

data_7243906
_publ_section_title
;
 Pair of chiral molecular ladders and successive hydration in
 single-crystal-to-single-crystal mode
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8546
_journal_page_last               8552
_journal_paper_doi               10.1039/D1CE01332G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C108 H84 N18 O36 Zn3'
_chemical_formula_weight         2406.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-06 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.531(2)
_cell_length_b                   15.531(2)
_cell_length_c                   89.937(18)
_cell_measurement_reflns_used    234112
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      33.941
_cell_measurement_theta_min      0.384
_cell_volume                     18787(5)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.670
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       117
_diffrn_reflns_limit_l_min       -117
_diffrn_reflns_number            141001
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        23.703
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.443
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 6871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         28334
_refine_ls_number_restraints     2954
_refine_ls_restrained_S_all      1.717
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.1014
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.2997
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                18508
_reflns_number_total             28334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01332g2.cif
_cod_data_source_block           ZnNO32_1S2R
_cod_depositor_comments
'Adding full bibliography for 7243905--7243908.cif.'
_cod_original_cell_volume        18787(7)
_cod_database_code               7243906
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              64928
_shelx_hkl_checksum              63608
_shelx_fab_checksum              18490