Non-stackable molecules assemble into porous crystals displaying concerted cavity-changing motions
Kang, Taewon; Kim, Hongsik; Jeoung, Sungeun; Moon, Dohyun; Moon, Hoi Ri; Lee, Dongwhan; Chemical Science  (2021) –; doi:10.1039/D1SC01163D

data_1561452
_publ_section_title
;
 Non-stackable molecules assemble into porous crystals displaying
 concerted cavity-changing motions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01163D
_journal_year                    2021
_chemical_formula_moiety         '1.6(C H Cl3), C54 H33 N9'
_chemical_formula_sum            'C55.6 H34.6 Cl4.8 N9'
_chemical_formula_weight         998.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.811(2)
_cell_angle_beta                 93.572(2)
_cell_angle_gamma                101.070(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7152(3)
_cell_length_b                   12.5774(3)
_cell_length_c                   17.5509(6)
_cell_measurement_reflns_used    13655
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      78.6510
_cell_measurement_theta_min      3.6570
_cell_volume                     2488.73(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30102
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.432
_diffrn_reflns_theta_min         3.645
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SCALE3 ABSPACK Scaling Algorithm'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10333
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+3.1079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8981
_reflns_number_total             10333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01163d2.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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 
;
_cod_original_formula_sum        'C55.60 H34.60 Cl4.80 N9'
_cod_database_code               1561452
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              44786
_shelx_hkl_checksum              14783
_shelx_fab_checksum              57073