The crystal structure of perdeuterated methanol monoammoniate (CD~3~OD·ND~3~) determined from neutron powder diffraction data at 4.2 and 180K
Fortes, A. D.; Wood, I. G.; Knight, K. S.; Journal of Applied Crystallography 42 (2009) 1054–1061; doi:10.1107/S0021889809035705

data_2300261
_publ_section_title
;
 The crystal structure of perdeuterated methanol monoammoniate
 (CD~3~OD&#x00B7;ND~3~) determined from neutron powder diffraction data
 at 4.2 and 180K
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1054
_journal_page_last               1061
_journal_paper_doi               10.1107/S0021889809035705
_journal_volume                  42
_journal_year                    2009
_chemical_compound_source
'Aldrich ND3 (99 atom % D), Aldrich CD3OD (99.8 atom % D)'
_chemical_formula_analytical     CD3OD.ND3
_chemical_formula_moiety         CD3OD.ND3
_chemical_formula_sum            'C D7 N O'
_chemical_formula_weight         56.11
_chemical_melting_point          218
_chemical_name_common            'methanol mono-ammoniate'
_chemical_name_systematic        'methanol mono-ammoniate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.21169(5)
_cell_length_b                   7.74663(4)
_cell_length_c                   7.68077(5)
_cell_measurement_temperature    180
_cell_volume                     667.096(6)
_computing_structure_solution    'FOX, version 1.6.99'
_exptl_crystal_density_diffrn    1.117386(7)
_pd_block_id                     2009-04-16T15:16|TEST5_phase1|Fortes||
_pd_phase_name                   'methanol monoammoniate d7'
_cod_data_source_file            db5064.cif
_cod_data_source_block           TEST5_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_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 (38
times).

'_geom_angle_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 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_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 (38
times).

'_geom_angle_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 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

Fixing value of '_exptl_crystal_density_diffrn' tag, which was given in
kg/m^3 instead of g/cm^3; taking more precise value from original
publication.

Andrius Merkys
2015-12-08
;
_cod_original_cell_volume        667.097(4)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2300261