#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:55:54 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1150 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200033.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_7200033 loop_ _publ_author_name 'Marshall, William G.' 'Jones, Richard H.' 'Knight, Kevin S.' 'Clews, John' 'Darton, Richard J.' 'Miller, William' 'Coles, Simon J.' 'Pitak, Mateusz B.' _publ_section_title ; Structural organization in the trimethylamine iodine monochloride complex ; _journal_issue 35 _journal_name_full CrystEngComm _journal_page_first 5194 _journal_page_last 5201 _journal_paper_doi 10.1039/C7CE00869D _journal_volume 19 _journal_year 2017 _chemical_formula_sum 'C3 Cl D9 I N' _chemical_formula_weight 230.52 _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _audit_update_record ; 2017-02-08 deposited with the CCDC. 2017-06-26 downloaded from the CCDC. ; _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 11.4812(7) _cell_length_b 10.9618(6) _cell_length_c 10.6723(6) _cell_measurement_temperature 110 _cell_volume 1343.16(13) _diffrn_ambient_temperature 110 _diffrn_measurement_device_type 'ISIS HRPD ' _diffrn_radiation_type neutron _exptl_crystal_colour Orange _pd_block_id 2013-11-23T04:03|TMA-ICL-OUT_phase1|r|| _pd_char_colour yellow _pd_instr_location 'ISIS spallation source, England' _pd_meas_scan_method tof _pd_phase_name TMAICL482648 _pd_proc_ls_prof_R_factor 0.0113 _pd_proc_ls_prof_wR_expected 0.0063 _pd_proc_ls_prof_wR_factor 0.0135 _refine_ls_goodness_of_fit_all 2.64 _refine_ls_R_Fsqd_factor 0.08792 _refine_ls_shift/su_max 0.01 _cod_data_source_file c7ce00869d1.cif _cod_data_source_block TMA-ICL-OUT_phase_1 _cod_original_cell_volume 1343.16(21) _cod_original_formula_sum 'C3 D9 Cl I N' _cod_database_code 7200033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,+z 3 +x,-y+1/2,+z+1/2 4 -x+1/2,-y,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,-z -3 -x,+y+1/2,-z+1/2 -4 +x+1/2,+y,-z+1/2 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 I I1 0.4026(5) 0.3658(4) 0.6026(4) 1.0 Uiso 0.0197(14) 8 Cl Cl2 0.52932(26) 0.25636(22) 0.43800(27) 1.0 Uiso 0.0203(8) 8 N N3 0.29339(23) 0.46286(23) 0.75197(31) 1.0 Uiso 0.0038(5) 8 C C1 0.23415(34) 0.3695(4) 0.8279(4) 1.0 Uiso 0.0108(11) 8 C C2 0.37219(34) 0.5395(4) 0.8340(4) 1.0 Uiso 0.0108(11) 8 C C3 0.2046(4) 0.5392(4) 0.6898(4) 1.0 Uiso 0.0194(11) 8 D H11 0.1828(4) 0.4159(4) 0.9025(4) 1.0 Uiso 0.0309(14) 8 D H12 0.1793(4) 0.3170(4) 0.7674(4) 1.0 Uiso 0.0283(14) 8 D H13 0.3049(4) 0.30837(35) 0.8689(4) 1.0 Uiso 0.0214(11) 8 D H21 0.3221(4) 0.5899(4) 0.9011(4) 1.0 Uiso 0.0234(11) 8 D H22 0.4343(4) 0.4776(4) 0.87695(32) 1.0 Uiso 0.0171(12) 8 D H23 0.42092(35) 0.60405(31) 0.7699(4) 1.0 Uiso 0.0234(13) 8 D H31 0.1505(4) 0.5809(4) 0.7598(4) 1.0 Uiso 0.0339(14) 8 D H32 0.2554(4) 0.6099(5) 0.6320(4) 1.0 Uiso 0.0283(13) 8 D H33 0.1531(5) 0.4830(4) 0.6286(5) 1.0 Uiso 0.0354(13) 8 loop_ _atom_type_symbol _atom_type_number_in_cell I 8.0 Cl 8.0 N 8.0 C 24.0 D 72.0 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 Cl2 I1 N3 178.69(25) 1_555 . 1_555 N I1 N3 C1 108.25(27) 1_555 . 1_555 N I1 N3 C2 109.47(24) 1_555 . 1_555 N I1 N3 C3 109.15(30) 1_555 . 1_555 N C1 N3 C2 110.10(30) 1_555 . 1_555 N C1 N3 C3 108.81(32) 1_555 . 1_555 N C2 N3 C3 111.00(28) 1_555 . 1_555 N N3 C1 H11 108.7(4) 1_555 . 1_555 N N3 C1 H12 108.3(5) 1_555 . 1_555 N N3 C1 H13 106.9(4) 1_555 . 1_555 N H11 C1 H12 111.5(5) 1_555 . 1_555 N H11 C1 H13 111.7(6) 1_555 . 1_555 N H12 C1 H13 109.6(5) 1_555 . 1_555 N N3 C2 H21 110.6(4) 1_555 . 1_555 N N3 C2 H22 106.9(4) 1_555 . 1_555 N N3 C2 H23 107.0(4) 1_555 . 1_555 N H21 C2 H22 113.1(5) 1_555 . 1_555 N H21 C2 H23 110.3(5) 1_555 . 1_555 N H22 C2 H23 108.7(5) 1_555 . 1_555 N N3 C3 H31 109.1(5) 1_555 . 1_555 N N3 C3 H32 105.8(4) 1_555 . 1_555 N N3 C3 H33 109.2(5) 1_555 . 1_555 N H31 C3 H32 112.4(6) 1_555 . 1_555 N H31 C3 H33 110.4(6) 1_555 . 1_555 N H32 C3 H33 109.9(6) 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 I1 Cl2 2.578(6) . 1_555 N I1 N3 2.290(5) . 1_555 N Cl2 I1 2.578(6) . 1_555 N N3 I1 2.290(5) . 1_555 N N3 C1 1.472(5) . 1_555 N N3 C2 1.513(4) . 1_555 N N3 C3 1.477(5) . 1_555 N C1 N3 1.472(5) . 1_555 N C1 H11 1.114(5) . 1_555 N C1 H12 1.070(4) . 1_555 N C1 H13 1.140(5) . 1_555 N C2 N3 1.513(4) . 1_555 N C2 H21 1.072(5) . 1_555 N C2 H22 1.086(5) . 1_555 N C2 H23 1.133(4) . 1_555 N C3 N3 1.477(5) . 1_555 N C3 H31 1.074(5) . 1_555 N C3 H32 1.149(5) . 1_555 N C3 H33 1.075(5) . 1_555 N H11 C1 1.114(5) . 1_555 N H11 H12 1.805(6) . 1_555 N H11 H13 1.866(7) . 1_555 N H12 C1 1.070(4) . 1_555 N H12 H11 1.805(6) . 1_555 N H12 H13 1.806(7) . 1_555 N H13 C1 1.140(5) . 1_555 N H13 H11 1.866(7) . 1_555 N H13 H12 1.806(7) . 1_555 N H21 C2 1.072(5) . 1_555 N H21 H22 1.800(6) . 1_555 N H21 H23 1.809(6) . 1_555 N H22 C2 1.086(5) . 1_555 N H22 H21 1.800(6) . 1_555 N H22 H23 1.803(5) . 1_555 N H23 C2 1.133(4) . 1_555 N H23 H21 1.809(6) . 1_555 N H23 H22 1.803(5) . 1_555 N H31 C3 1.074(5) . 1_555 N H31 H32 1.847(7) . 1_555 N H31 H33 1.764(7) . 1_555 N H32 C3 1.149(5) . 1_555 N H32 H31 1.847(7) . 1_555 N H32 H33 1.821(7) . 1_555 N H33 C3 1.075(5) . 1_555 N H33 H31 1.764(7) . 1_555 N H33 H32 1.821(7) . 1_555 N loop_ _pd_block_diffractogram_id 2013-11-23T04:03|TMA-ICL-OUT_H_01|r|hrpd 2013-11-23T04:03|TMA-ICL-OUT_H_02|r|hrpd 2013-11-23T04:03|TMA-ICL-OUT_H_03|r|hrpd