A molecular sponge that exclusively adsorbs acetonitrile
Habata, Yoichi; Wada, Ayumi; Lee, Eunji; Ju, Huieyong; Yoshiba, Yuki; Horita, Hiroki; Ishii, Jun-ichi; Ikeda, Mari; Kuwahara, Shunsuke; CrystEngComm 25 (2023) 2349–2352; doi:10.1039/D3CE00169E

data_7246451
_publ_section_title
;
 A molecular sponge that exclusively adsorbs acetonitrile
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2349
_journal_page_last               2352
_journal_paper_doi               10.1039/D3CE00169E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C44 H44 N4, C2 H3 N'
_chemical_formula_sum            'C46 H47 N5'
_chemical_formula_weight         669.89
_space_group_crystal_system      tetragonal
_space_group_IT_number           104
_space_group_name_Hall           'P 4 -2n'
_space_group_name_H-M_alt        'P 4 n c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.404(7)
_cell_length_b                   14.404(7)
_cell_length_c                   9.018(8)
_cell_measurement_reflns_used    588
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.02
_cell_measurement_theta_min      2.66
_cell_volume                     1871(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1687
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9633
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.999
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5862
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
; 
 Flack x determined using 253 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0984P)^2^+0.4239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2340
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                840
_reflns_number_total             1794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00169e6.cif
_cod_data_source_block           triplebond_cyclen_Ligand
_cod_depositor_comments
'Adding full bibliography for 7246450--7246451.cif.'
_cod_database_code               7246451
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72890
_shelx_hkl_checksum              97640