#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:21:09 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301810 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500076.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500076 loop_ _publ_author_name 'Maldonado, Ana L.' 'Flores-Alamo, Marcos' _publ_section_title ; ? ; _journal_name_full 'Personal communication to COD' _journal_year 2018 _chemical_formula_sum 'C6 H14 N4' _chemical_formula_weight 142.21 _chemical_name_systematic ; trans-2,5,7,10-Tetra-azabicyclo(4.4.0)decane ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2018-09-14T17:28:19-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 108.58(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.2771(14) _cell_length_b 15.911(3) _cell_length_c 4.6211(12) _cell_measurement_reflns_used 305 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 28.334 _cell_measurement_theta_min 4.639 _cell_volume 367.78(17) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 130(2) _diffrn_detector_area_resol_mean 10.4685 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.848 _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0773082 _diffrn_orient_matrix_UB_12 0.0366023 _diffrn_orient_matrix_UB_13 0.0027059 _diffrn_orient_matrix_UB_21 0.0702413 _diffrn_orient_matrix_UB_22 -0.0069449 _diffrn_orient_matrix_UB_23 0.1569854 _diffrn_orient_matrix_UB_31 0.0959849 _diffrn_orient_matrix_UB_32 -0.0243939 _diffrn_orient_matrix_UB_33 -0.0404055 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_unetI/netI 0.0354 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.848 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 906 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.848 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.381 _diffrn_reflns_theta_min 4.271 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.992 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.284 _exptl_crystal_description hexagonal-plate _exptl_crystal_F_000 156 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.025 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _refine_diff_density_max 0.374 _refine_diff_density_min -0.287 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.08 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_reflns 452 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.07 _refine_ls_R_factor_gt 0.0578 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.0640P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1573 _refine_ls_wR_factor_ref 0.1747 _reflns_Friedel_coverage 0 _reflns_number_gt 358 _reflns_number_total 452 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ccdc_deposit.cif _cod_data_source_block en-luz _cod_depositor_comments ;Insert: _chemical_name_systematic ; trans-2,5,7,10-Tetra-azabicyclo(4.4.0)decane ; ; _cod_original_cell_volume 367.77(16) _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 3500076 _shelx_estimated_absorpt_t_min 0.975 _shelx_estimated_absorpt_t_max 0.998 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1445(4) 0 0.6075(4) 0.0166(6) Uani 1 2 d S T P . . H1 H 0.268116 0 0.482429 0.02 Uiso 1 2 calc R U P . . C2 C 0.1422(3) 0.15050(9) 0.6113(3) 0.0222(6) Uani 1 1 d . . . . . H2A H 0.270554 0.153998 0.49546 0.027 Uiso 1 1 calc R U . . . H2B H 0.168068 0.200624 0.74457 0.027 Uiso 1 1 calc R U . . . N1 N 0.1970(3) 0.07443(7) 0.8011(3) 0.0198(5) Uani 1 1 d D . . . . H1A H 0.377(3) 0.072(2) 0.898(8) 0.024 Uiso 0.49(3) 1 d D U P A 1 H1P H 0.079(6) 0.0715(19) 0.908(7) 0.024 Uiso 0.51(3) 1 d D U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0161(10) 0.0157(11) 0.0166(11) 0 0.0034(8) 0 C2 0.0236(9) 0.0150(8) 0.0254(9) -0.0012(6) 0.0042(7) -0.0025(5) N1 0.0215(8) 0.0155(8) 0.0194(8) -0.0015(4) 0.0021(6) -0.0009(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -6 0.0127 0 0 6 0.0127 6 -13 -2 0.1478 -6 13 2 0.1478 0 -22 -1 0.1034 0 22 1 0.1034 -6 -14 2 0.1046 6 14 -2 0.1046 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1 C1 N1 108.79(16) . 6 N1 C1 C1 110.70(12) . 5_556 N1 C1 C1 110.70(12) 6 5_556 N1 C1 H1 108.9 . . N1 C1 H1 108.9 6 . C1 C1 H1 108.9 5_556 . N1 C2 C2 111.54(10) . 2_556 N1 C2 H2A 109.3 . . C2 C2 H2A 109.3 2_556 . N1 C2 H2B 109.3 . . C2 C2 H2B 109.3 2_556 . H2A C2 H2B 108 . . C1 N1 C2 109.92(12) . . C1 N1 H1A 103(2) . . C2 N1 H1A 108(2) . . C1 N1 H1P 105(2) . . C2 N1 H1P 109(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 N1 1.4566(16) . C1 N1 1.4566(16) 6 C1 C1 1.532(4) 5_556 C1 H1 1 . C2 N1 1.4682(18) . C2 C2 1.525(3) 2_556 C2 H2A 0.99 . C2 H2B 0.99 . N1 H1A 0.911(14) . N1 H1P 0.911(18) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 C1 N1 C2 -179.27(8) 6 . . . C1 C1 N1 C2 -57.4(2) 5_556 . . . C2 C2 N1 C1 55.7(2) 2_556 . . . loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 79418