#------------------------------------------------------------------------------ #$Date: 2020-07-06 04:59:10 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253807 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126478.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_7126478 loop_ _publ_author_name 'Funnell, Nicholas P.' 'Bull, Craig L.' 'Ridley, Christopher J.' 'Parsons, Simon' 'Tellam, James P.' _publ_section_title ; Alloxan under pressure-squeezing an extremely dense molecular crystal structure. ; _journal_issue 47 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6428 _journal_page_last 6431 _journal_paper_doi 10.1039/d0cc02418j _journal_volume 56 _journal_year 2020 _chemical_compound_source Sigma-Aldrich _chemical_formula_moiety 'C4 O4 N2 H1.50 D0.50' _chemical_formula_structural 'C4 O4 N2 H1.50 D0.50' _chemical_formula_sum 'C4 H1.5 D0.5 N2 O4' _chemical_formula_weight 142.58 _chemical_name_common alloxan _chemical_name_systematic pyrimidine-2,4,5,6-tetraone _space_group_crystal_system tetragonal _space_group_IT_number 92 _space_group_name_Hall 'P 4abw 2nw' _space_group_name_H-M_alt 'P 41 21 2' _symmetry_Int_Tables_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _audit_update_record ; 2020-04-03 deposited with the CCDC. 2020-05-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5997(10) _cell_length_b 5.5997(10) _cell_length_c 13.351(3) _cell_measurement_pressure 4.33309 _cell_measurement_temperature 293.00000 _cell_volume 418.64(14) _diffrn_ambient_temperature 293.00000 _diffrn_detector 'ZnS scintillator' _diffrn_detector_type custom _diffrn_measurement_device_type 'PEARL diffractometer' _diffrn_radiation_monochromator none _diffrn_radiation_type Neutron _diffrn_source 'Pulsed neutron source' _diffrn_source_target W _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Calculated using MANTID routines. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.262 _pd_char_colour yellow _pd_instr_dist_spec/detc 800 _pd_instr_dist_src/spec 12800 _pd_instr_location 'ISIS Neutron Facility. Rutherford Appleton Laboratory' _pd_meas_2theta_fixed 90 _pd_meas_scan_method Time-of-flight _pd_proc_info_data_reduction ; Data reduction performed using Mantid ; _pd_proc_ls_background_function 'Chebychev polynomial' _pd_proc_ls_pref_orient_corr ; No requirement for preferred orientation correction ; _pd_proc_ls_prof_R_factor 2.69863 _pd_proc_ls_prof_wR_expected 2.78621 _pd_proc_ls_prof_wR_factor 2.71568 _pd_spec_mounting 'TiZr Capsule' _pd_spec_mount_mode transmission _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.97468 _refine_ls_matrix_type sparse _refine_ls_number_parameters 40 _refine_ls_R_I_factor 2.06001 _refine_ls_shift/su_max <0.01 _refine_ls_weighting_scheme sigma _cod_data_source_file d0cc02418j3.cif _cod_data_source_block Alloxan_4p33GPa _cod_depositor_comments ; The following automatic conversions were performed: data item '_space_group_crystal_system' value 'Tetragonal' was changed to 'tetragonal' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 7126474--7126482.cif. ; _cod_original_cell_volume 418.64(18) _cod_original_sg_symbol_H-M P41212 _cod_original_formula_sum 'C4 O4 N2 H1.50 D0.50' _cod_database_code 7126478 _space_group_name_h-m P41212 _pr_proc_ls_profile_function ; Voigt function convoluted with a back-to-back double exponential. ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z ' '-x+1/2, y+1/2, -z+1/4 ' '-y, -x, -z+1/2 ' '-y+1/2, x+1/2, z+1/4 ' 'y, x, -z ' 'y+1/2, -x+1/2, z-1/4 ' '-x, -y, z+1/2 ' 'x+1/2, -y+1/2, -z-1/4 ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_adp_type _atom_site_B_iso_or_equiv H1 H 0.1684(13) -0.2392(13) -0.1056(5) 0.748(6) 8 Biso 0.36426 D1 D 0.1670(12) -0.2245(12) -0.1014(5) 0.252(6) 8 Biso 0.36426 N1 N 0.1528(11) -0.0721(11) -0.0583(3) 1 8 Biso 0.24284 C1 C -0.0501(10) -0.0501(10) 0.000 1 4 Biso 0.32639 C2 C 0.3361(11) 0.0877(11) -0.0643(3) 1 8 Biso 0.32639 C3 C 0.3103(10) 0.3103(10) 0.000 1 4 Biso 0.32639 O1 O -0.2049(10) -0.2049(10) 0.000 1 4 Biso 0.489585 O2 O 0.5088(13) 0.0544(13) -0.1177(6) 1 8 Biso 0.489585 O3 O 0.4610(10) 0.4610(10) 0.000 1 4 Biso 0.489585 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 C(1) N(1) C(2) 126.4(5) . . . no O(1) C(1) N(1) 121.2(5) . . . no O(1) C(1) N(1) 121.2(5) . . . no N(1) C(1) N(1) 117.6(5) . . . no O(2) C(2) N(1) 122.2(6) . . . no O(2) C(2) C(3) 122.2(6) . . . no N(1) C(2) C(3) 115.7(5) . . . no O(3) C(3) C(2) 120.8(5) . . . no O(3) C(3) C(2) 120.8(5) . . . no C(2) C(3) C(2) 118.3(5) . . . no C(1) N(1) H(1) 116.8(6) . . . no C(1) N(1) D(1) 116.8(7) . . . no C(2) N(1) H(1) 116.8(6) . . . no C(2) N(1) D(1) 116.9(6) . . . no 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 O(1) C(1) 1.226(8) . . no O(2) C(2) 1.216(9) . . no O(3) C(3) 1.193(8) . . no N(1) C(1) 1.383(7) . . no N(1) C(2) 1.364(9) . . no C(2) C(3) 1.520(7) . . no N(1) H(1) 1.132(9) . . no N(1) D(1) 1.032(9) . . no 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 _geom_torsion_publ_flag C(2) N(1) C(1) O(1) 180.0(5) . . . . no C(2) N(1) C(1) N(1) 0.0(7) . . . . no C(1) N(1) C(2) O(2) 180.0(6) . . . . no C(1) N(1) C(2) C(3) 0.1(7) . . . . no O(2) C(2) C(3) O(3) 0.0(8) . . . . no O(2) C(2) C(3) C(2) 180.0(6) . . . . no N(1) C(2) C(3) O(3) 180.0(4) . . . . no N(1) C(2) C(3) C(2) 0.0(6) . . . . no H(1) N(1) C(1) O(1) 0.0(8) . . . . no H(1) N(1) C(1) N(1) 180.0(6) . . . . no H(1) N(1) C(2) O(2) 0.1(9) . . . . no H(1) N(1) C(2) C(3) 180.0(6) . . . . no