Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion in an organic co-crystal.
Ji, Chengmin; Li, Shenhui; Deng, Feng; Liu, Sijie; Asghar, Muhammad Adnan; Sun, Zhihua; Hong, Maochun; Luo, Junhua; Physical chemistry chemical physics : PCCP 18 (2016) 10868–10872; doi:10.1039/c6cp01073c

data_7224706
_publ_section_title
;
 Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion
 in an organic co-crystal.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10868
_journal_page_last               10872
_journal_paper_doi               10.1039/c6cp01073c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 H12 N2, 2(C H4 N2 S)'
_chemical_formula_sum            'C8 H20 N6 S2'
_chemical_formula_weight         264.44
_chemical_name_common            '1,2-Diazabicyclo(2.2.2)octane bis(thiourea)'
_chemical_name_systematic        '1,2-Diazabicyclo(2.2.2)octane bis(thiourea)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.648(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.106(7)
_cell_length_b                   15.504(7)
_cell_length_c                   18.03(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5315(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18174
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.008
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+3.7385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                4179
_reflns_number_total             6091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp01073c1.cif
_cod_data_source_block           DBT100K
_cod_depositor_comments
'Adding full bibliography for 7224706--7224707.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7224706