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_7243908
_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 O38 Zn3'
_chemical_formula_weight         2438.04
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-29 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                   15.1763(5)
_cell_length_b                   15.1763(5)
_cell_length_c                   84.264(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.48
_cell_volume                     16807.6(10)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            70092
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.098
_refine_diff_density_max         5.293
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Flack x determined using 4894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1523
_refine_ls_number_reflns         19589
_refine_ls_number_restraints     3014
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1409
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3414
_refine_ls_wR_factor_ref         0.3564
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                14681
_reflns_number_total             19589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01332g2.cif
_cod_data_source_block           ZnNO32_1S2R_air
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243905--7243908.cif.
;
_cod_original_cell_volume        16807.6(13)
_cod_database_code               7243908
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              42333
_shelx_hkl_checksum              15388
_shelx_fab_checksum              8290