Crystal structure of the co-crystalline adduct 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD)–4-chloro-3,5-dimethylphenol (1/1)
Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 71 (2015) 737–740; doi:10.1107/S2056989015010257

data_2240814
_publ_section_title
;
 Crystal structure of the co-crystalline adduct
 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane
 (TATD)--4-chloro-3,5-dimethylphenol (1/1)
;
_journal_coeditor_code           ZS2335
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              737
_journal_page_last               740
_journal_paper_doi               10.1107/S2056989015010257
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H16 N4, C8 H9 Cl O'
_chemical_formula_moiety         'C8 H16 N4, C8 H9 Cl O'
_chemical_formula_sum            'C16 H25 Cl N4 O'
_chemical_formula_weight         324.85
_chemical_name_systematic
;
1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane;
4-chloro-3,5-dimethylphenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 111.080(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6048(18)
_cell_length_b                   7.5295(7)
_cell_length_c                   18.2317(13)
_cell_measurement_reflns_used    12525
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.4
_cell_volume                     3279.7(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14414
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.622
_diffrn_reflns_theta_min         3.404
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0635P)^2^+0.5777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2512
_reflns_number_total             3066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2335sup1.cif
_cod_data_source_block           I
_cod_database_code               2240814
_cod_database_fobs_code          2240814
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              48526
_shelx_res_checksum              6802
_shelxl_version_number           2014/6