#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:26:54 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1252 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500005.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_4500005 loop_ _publ_author_name 'Ibberson, Richard M.' 'Telling, Mark T. F.' 'Parsons, Simon' _publ_section_title ; Crystal Structures and Glassy Phase Transition Behavior of Cyclohexene ; _journal_issue 2 _journal_name_full 'Crystal Growth & Design' _journal_page_first 512 _journal_page_last 518 _journal_paper_doi 10.1021/cg0705512 _journal_volume 8 _journal_year 2008 _chemical_formula_moiety 'C6 D10' _chemical_formula_sum 'C6 D10' _chemical_formula_weight 92.20 _chemical_melting_point 170 _chemical_name_common cyclohexene _chemical_name_systematic ; perdeutero cyclohexene ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 2007-05-01T13:22 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2007-05-01T13:22 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 109.0902(8) _cell_angle_beta 118.3629(6) _cell_angle_gamma 79.3203(10) _cell_formula_units_Z 2 _cell_length_a 6.39679(5) _cell_length_b 7.49764(9) _cell_length_c 6.33845(6) _cell_measurement_temperature 2.0 _cell_volume 252.629(5) _computing_structure_refinement GSAS _diffrn_radiation_type neutron _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_density_diffrn 1.212 _exptl_crystal_density_meas 'not measured' _pd_block_id 2007-05-01T13:22|2K_33826|| _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_instr_location ; ISIS Facility, Rutherford Appleton Laboratory, UK. ; _pd_meas_2theta_fixed 168.33 _pd_meas_scan_method tof _pd_phase_name 'Triclinic phase 2' _pd_proc_info_datetime 2007-05-01T13:22:32 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 5.47505 2: 1.23947 3: 0.133701 4: -6.720560E-03 5: 4.192000E-02 6: 0.148623 7: 7.739380E-02 8: -0.191926 9: 5.321980E-0210: -5.894620E-02 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_pref_orient_corr ; None ; _pd_proc_ls_profile_function ; TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2433 #2 (bet-0) = 0.025597 #3 (bet-1) = 0.008056 #4 (sig-0) = 0.0 #5 (sig-1) = 2822.7 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 48.30 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0338 _pd_proc_ls_prof_wR_expected 0.0397 _pd_proc_ls_prof_wR_factor 0.0398 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.00 _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.07828 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _cod_data_source_file cg0705512-file003.cif _cod_data_source_block 2K_33826_publ _cod_original_cell_volume 252.629(3) _cod_database_code 4500005 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z -1 -x,-y,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 0.4253(5) -0.2341(4) -0.8304(5) 1.0 Uiso 0.0072(2) 2 C C2 0.5058(5) -0.2408(4) -0.9923(6) 1.0 Uiso 0.0072(2) 2 C C3 0.7639(5) -0.2636(4) -0.9312(5) 1.0 Uiso 0.0072(2) 2 C C4 0.9146(5) -0.3152(5) -0.6879(5) 1.0 Uiso 0.0072(2) 2 C C5 0.8348(5) -0.2020(4) -0.4898(5) 1.0 Uiso 0.0072(2) 2 C C6 0.5858(5) -0.2464(4) -0.5710(5) 1.0 Uiso 0.0072(2) 2 D D1 0.2348(6) -0.2198(5) -0.8936(6) 1.0 Uiso 0.0191(3) 2 D D2 0.3776(5) -0.2286(5) -1.1830(6) 1.0 Uiso 0.0191(3) 2 D D31 0.8244(5) -0.1320(5) -0.9285(6) 1.0 Uiso 0.0191(3) 2 D D32 0.7870(6) -0.3733(5) -1.0885(5) 1.0 Uiso 0.0191(3) 2 D D41 1.1056(6) -0.2985(5) -0.6238(7) 1.0 Uiso 0.0191(3) 2 D D42 0.8984(5) -0.4682(4) -0.7202(5) 1.0 Uiso 0.0191(3) 2 D D51 0.8492(5) -0.0482(5) -0.4591(6) 1.0 Uiso 0.0191(3) 2 D D52 0.9564(5) -0.2295(5) -0.3116(6) 1.0 Uiso 0.0191(3) 2 D D61 0.5161(6) -0.1482(5) -0.4428(6) 1.0 Uiso 0.0191(3) 2 D D62 0.5763(6) -0.3884(5) -0.5571(5) 1.0 Uiso 0.0191(3) 2 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source C 12.0 0.6646 International_Tables_Vol_C D 20.0 0.6671 International_Tables_Vol_C 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 122.77(32) 1_555 . 1_555 N C2 C1 D1 117.49(33) 1_555 . 1_555 N C6 C1 D1 119.7(4) 1_555 . 1_555 N C1 C2 C3 123.09(30) 1_555 . 1_555 N C1 C2 D2 119.67(34) 1_555 . 1_555 N C3 C2 D2 117.23(32) 1_555 . 1_555 N C2 C3 C4 112.14(26) 1_555 . 1_555 N C2 C3 D31 109.53(29) 1_555 . 1_555 N C2 C3 D32 109.02(30) 1_555 . 1_555 N C4 C3 D31 111.53(30) 1_555 . 1_555 N C4 C3 D32 110.62(35) 1_555 . 1_555 N D31 C3 D32 103.64(33) 1_555 . 1_555 N C3 C4 C5 111.21(26) 1_555 . 1_555 N C3 C4 D41 110.87(32) 1_555 . 1_555 N C3 C4 D42 109.15(31) 1_555 . 1_555 N C5 C4 D41 111.68(32) 1_555 . 1_555 N C5 C4 D42 108.82(29) 1_555 . 1_555 N D41 C4 D42 104.9(4) 1_555 . 1_555 N C4 C5 C6 109.90(25) 1_555 . 1_555 N C4 C5 D51 108.75(30) 1_555 . 1_555 N C4 C5 D52 110.15(31) 1_555 . 1_555 N C6 C5 D51 110.79(28) 1_555 . 1_555 N C6 C5 D52 111.97(30) 1_555 . 1_555 N D51 C5 D52 105.14(34) 1_555 . 1_555 N C1 C6 C5 111.90(28) 1_555 . 1_555 N C1 C6 D61 108.96(33) 1_555 . 1_555 N C1 C6 D62 109.70(30) 1_555 . 1_555 N C5 C6 D61 110.35(29) 1_555 . 1_555 N C5 C6 D62 111.45(35) 1_555 . 1_555 N D61 C6 D62 104.2(4) 1_555 . 1_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.334(4) . 1_555 N C1 C6 1.492(4) . 1_555 N C1 D1 1.083(4) . 1_555 N C2 C1 1.334(4) . 1_555 N C2 C3 1.496(4) . 1_555 N C2 D1 2.070(4) . 1_555 N C2 D2 1.116(4) . 1_555 N C3 C2 1.496(4) . 1_555 N C3 C4 1.516(4) . 1_555 N C3 D31 1.117(4) . 1_555 N C3 D32 1.119(4) . 1_555 N C4 C3 1.516(4) . 1_555 N C4 C5 1.520(4) . 1_555 N C4 D41 1.107(4) . 1_555 N C4 D42 1.113(4) . 1_555 N C5 C4 1.520(4) . 1_555 N C5 C6 1.489(4) . 1_555 N C5 D51 1.119(4) . 1_555 N C5 D52 1.087(4) . 1_555 N C6 C1 1.492(4) . 1_555 N C6 C5 1.489(4) . 1_555 N C6 D61 1.110(4) . 1_555 N C6 D62 1.111(4) . 1_555 N D1 C1 1.083(4) . 1_555 N D1 C2 2.070(4) . 1_555 N D2 C2 1.116(4) . 1_555 N D31 C3 1.117(4) . 1_555 N D31 D32 1.758(5) . 1_555 N D32 C3 1.119(4) . 1_555 N D32 D31 1.758(5) . 1_555 N D41 C4 1.107(4) . 1_555 N D41 D42 1.759(4) . 1_555 N D42 C4 1.113(4) . 1_555 N D42 D41 1.759(4) . 1_555 N D51 C5 1.119(4) . 1_555 N D51 D52 1.752(5) . 1_555 N D52 C5 1.087(4) . 1_555 N D52 D51 1.752(5) . 1_555 N D61 C6 1.110(4) . 1_555 N D61 D62 1.753(5) . 1_555 N D62 C6 1.111(4) . 1_555 N D62 D61 1.753(5) . 1_555 N