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_1561447
_publ_section_title
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 Non-stackable molecules assemble into porous crystals displaying
 concerted cavity-changing motions
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01163D
_journal_year                    2021
_chemical_formula_moiety         'C38 H24 N6, C5 H12'
_chemical_formula_sum            'C43 H36 N6'
_chemical_formula_weight         636.78
_chemical_name_systematic
1,4-bis(4,9-Dihydro-o-benzeno-2H-naphtho-[2,3-d][1,2,3]triazolo)benzene
_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
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2020-01-28 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                81.36(3)
_cell_angle_beta                 89.31(3)
_cell_angle_gamma                88.89(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3260(13)
_cell_length_b                   15.778(3)
_cell_length_c                   16.684(3)
_cell_measurement_reflns_used    92557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     1646.0(6)
_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_molecular_graphics    Mercury
_computing_publication_material  encifer
_computing_structure_refinement  '<i>SHELXL-2018</i>(Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11925
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.286
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack (Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1136
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01163d2.cif
_cod_data_source_block           1B
_cod_database_code               1561447
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.999
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              99125
_shelx_hkl_checksum              27249
_publcif_funding_html
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