Dissecting Porosity in Molecular Crystals: Influence of Geometry, Hydrogen Bonding, and [π···π] Stacking on the Solid-State Packing of Fluorinated Aromatics.
Hashim, Mohamed I.; Le, Ha T. M.; Chen, Teng-Hao; Chen, Yu-Sheng; Daugulis, Olafs; Hsu, Chia-Wei; Jacobson, Allan J.; Kaveevivitchai, Watchareeya; Liang, Xiao; Makarenko, Tatyana; Miljanić, Ognjen Š; Popovs, Ilja; Tran, Hung Vu; Wang, Xiqu; Wu, Chia-Hua; Wu, Judy I.; Journal of the American Chemical Society 140 (2018) 6014–6026; doi:10.1021/jacs.8b02869

data_4132299
_publ_section_title
;
 Dissecting Porosity in Molecular Crystals: Influence of Geometry,
 Hydrogen Bonding, and [\p&#x00B7;&#x00B7;&#x00B7;\p] Stacking on the
 Solid-State Packing of Fluorinated Aromatics.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6014
_journal_page_last               6026
_journal_paper_doi               10.1021/jacs.8b02869
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C32.42 H16.73 F12 N9.39 O1.64'
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.374(3)
_cell_angle_gamma                90
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_cell_length_a                   19.1610(7)
_cell_length_b                   34.1885(15)
_cell_length_c                   7.1304(4)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.78
_cell_volume                     4378.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.444
_diffrn_reflns_theta_min         2.779
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     261
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      2.147
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1890P)^2^+4.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3013
_reflns_number_total             3937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02869_si_007.cif
_cod_data_source_block           16cif_NCFO3M
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132299
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24766
_shelx_hkl_checksum              41209