Alloxan—a new low-temperature phase determined by neutron powder diffraction
Ibberson, Richard M.; Marshall, William G.; Budd, Laura E.; Parsons, Simon; Pulham, Colin R.; Spanswick, Christopher K.; CrystEngComm 10 (2008) 465–; doi:10.1039/b716960d

data_7201829
_publ_section_title
;
 Alloxan---a new low-temperature phase determined by neutron powder
 diffraction
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              465
_journal_paper_doi               10.1039/b716960d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C4 D2 N2 O4 '
_chemical_formula_sum            'C4 D2 N2 O4'
_chemical_formula_weight         144.08
_chemical_name_common            perdeuteroalloxan
_chemical_name_systematic
;
perdeuteroalloxan
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.82141(4)
_cell_length_b                   5.85450(4)
_cell_length_c                   13.85255(9)
_cell_measurement_temperature    2
_cell_volume                     472.115(6)
_computing_cell_refinement       'TOPAS-Academic (Coehlo)'
_computing_data_collection       'ISIS instrument control program (ICP)'
_computing_data_reduction        'Standard HRPD normalisation routines'
_computing_structure_refinement  TOPAS
_computing_structure_solution    'TOPAS-Academic (Coehlo)'
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     1.24-5.36
_exptl_crystal_density_diffrn    2.0270
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_char_particle_morphology     'irregular powder'
_pd_instr_dist_spec/detc         890.
_pd_instr_dist_src/spec          95000.
_pd_instr_location
;
ISIS Facility, Rutherford Appleton Laboratory, UK.
;
_pd_meas_2theta_fixed            168.33
_pd_meas_scan_method             'tof 30-130 ms'
_pd_phase_name                   Alloxan-d2
_pd_proc_info_excluded_regions
;
None
;
_pd_proc_ls_background_function
;
Shifted Chebyshev function (10 terms)
;
_pd_proc_ls_pref_orient_corr
;
None
;
_pd_proc_ls_profile_function
;
TOPAS TOF Profile function
;
_pd_proc_ls_prof_R_factor        0.0468
_pd_proc_ls_prof_wR_expected     0.0315
_pd_proc_ls_prof_wR_factor       0.0524
_pd_spec_mounting
;
standard cylindrical vanadium sample holder
;
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              15
_pd_spec_size_thick              2
_refine_diff_density_max         0.068
_refine_diff_density_min         -0.064
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04559
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b716960d.txt
_cod_data_source_block           ALLOXAN_2K
_cod_depositor_comments
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The following automatic conversions were performed:
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'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
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'_geom_bond_publ_flag' value 'N' changed to 'n' according to
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'_geom_hbond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        472.115(4)
_cod_database_code               7201829