High-symmetry hydrogen-bonded organic frameworks: air separation and crystal-to-crystal structural transformation.
Zhou, Dong-Dong; Xu, Yan-Tong; Lin, Rui-Biao; Mo, Zong-Wen; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chemical communications (Cambridge, England) 52 (2016) 4991–4994; doi:10.1039/c6cc00366d

data_1542545
_publ_section_title
;
 High-symmetry hydrogen-bonded organic frameworks: air separation and
 crystal-to-crystal structural transformation.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4991
_journal_page_last               4994
_journal_paper_doi               10.1039/c6cc00366d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C14 H3.5 F10.5 N7'
_chemical_formula_weight         469.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8427(15)
_cell_length_b                   15.8427(15)
_cell_length_c                   15.8427(15)
_cell_measurement_reflns_used    4036
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      32.4
_cell_volume                     3976.4(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB P300DS'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25149
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_min         6.845
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.549
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.0026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0801
_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^)+(0.0750P)^2^+9.9836P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2114
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1211
_reflns_number_total             1226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00366d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1542543--1542545.cif.'
_cod_original_cell_volume        3976.4(11)
_cod_original_formula_sum        'C14 H3.50 F10.50 N7'
_cod_database_code               1542545
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.747
_shelxl_version_number           2013-2
_shelx_res_checksum              86265
_shelx_hkl_checksum              42980