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_1542544
_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            'C12 H17 F9 N6 O7'
_chemical_formula_weight         528.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_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
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      6.7
_cell_volume                     2048.4(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Pilatus 300K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         7.014
_exptl_absorpt_coefficient_mu    1.706
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.070
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_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1848
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_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+2.6925P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1679
_reflns_number_total             1848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00366d2.cif
_cod_data_source_block           2-H2O
_cod_depositor_comments
'Adding full bibliography for 1542543--1542545.cif.'
_cod_original_cell_volume        2048.4(12)
_cod_database_code               1542544
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