Crystal structure of the 1:2 co-crystal of 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU) and 4-chlorophenol (1/2)
Rivera, Augusto; Rojas, Jicli José; Osorio, Héctor Jairo; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 72 (2016) 1648–1650; doi:10.1107/S2056989016016546

data_2241902
_publ_section_title
;
 Crystal structure of the 1:2 co-crystal of
 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU) and 4-chlorophenol
 (1/2)
;
_journal_coeditor_code           SJ5511
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1648
_journal_page_last               1650
_journal_paper_doi               10.1107/S2056989016016546
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H14 N4, 2C6 H5 Cl O'
_chemical_formula_moiety         'C7 H14 N4, 2(C6 H5 Cl O)'
_chemical_formula_sum            'C19 H24 Cl2 N4 O2'
_chemical_formula_weight         411.32
_chemical_name_systematic
;
1,3,6,8-Tetraazatricyclo[4.3.1.1^3,8^]undecane--4-chlorophenol (1/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.585(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9495(3)
_cell_length_b                   27.6927(8)
_cell_length_c                   11.9402(5)
_cell_measurement_reflns_used    37763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.70
_cell_volume                     1965.24(14)
_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
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_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  0.0450
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37763
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.047
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0575P)^2^+0.6451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                4105
_reflns_number_total             4251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5511sup1.cif
_cod_data_source_block           I
_cod_database_code               2241902
_cod_database_fobs_code          2241902
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              74227
_shelx_res_checksum              96974