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_1542543
_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
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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
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_cell_formula_units_Z            6
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_cell_volume                     1289.7(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      117(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Riguku R-Axis Spider'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0524
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         3.219
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             618
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_exptl_crystal_size_mid          0.050
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_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         325
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0775P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
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_reflns_number_gt                199
_reflns_number_total             325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00366d2.cif
_cod_data_source_block           1-H2O
_cod_depositor_comments
'Adding full bibliography for 1542543--1542545.cif.'
_cod_original_cell_volume        1289.6(9)
_cod_original_formula_sum        'C9 H6.20 N6 O0.10'
_cod_database_code               1542543
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-2
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_shelx_hkl_checksum              62182