Alloxan under pressure-squeezing an extremely dense molecular crystal structure.
Funnell, Nicholas P.; Bull, Craig L.; Ridley, Christopher J.; Parsons, Simon; Tellam, James P.; Chemical communications (Cambridge, England) 56 (2020) 6428–6431; doi:10.1039/d0cc02418j

data_7126478
_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
_pr_proc_ls_profile_function
;
Voigt function convoluted with a back-to-back double exponential.
;