Phase transitions in <i>n</i>-alkylammonium dihydrogenphosphates and -arsenates and ferroelastic <i>n</i>-hexyl- and <i>n</i>-octylammonium dihydrogenarsenate
Fábry, Jan; Kroupa, Jan; Císařová, Ivana; Acta Crystallographica Section C 57 (2001) 22–25; doi:10.1107/S0108270100013834

data_2011673
_publ_section_title
;
 Phase transitions in <i>n</i>-alkylammonium dihydrogenphosphates and
 -arsenates and ferroelastic <i>n</i>-hexyl- and <i>n</i>-octylammonium
 dihydrogenarsenate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              22
_journal_page_last               25
_journal_paper_doi               10.1107/S0108270100013834
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C6 H13 N H3 )[As(O)2 (OH)2 ]'
_chemical_formula_moiety         'C6 H16 N + , As H2 O4 -'
_chemical_formula_structural     '(C6 H13 N H3) (H2 As O4)'
_chemical_formula_sum            'C6 H18 As N O4'
_chemical_formula_weight         243.13
_chemical_name_systematic        ' n-hexylammonium dihydrogenarsenate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.64(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_c                   7.453(6)
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_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      12.6
_cell_volume                     2076.7(17)
_computing_cell_refinement       'Enraf-Nonius Software'
_computing_data_collection       'Enraf-Nonius Software (Enraf-Nonius, 1989)'
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_computing_structure_refinement  JANA2000
_computing_structure_solution    JANA2000
_diffrn_ambient_temperature      292.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4-MACHIII-PC'
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_exptl_absorpt_correction_T_max  .7488
_exptl_absorpt_correction_T_min  .4823
_exptl_absorpt_correction_type   gaussian
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_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         .0001
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_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 0.0001(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         .0465
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2077(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011673
_cod_database_fobs_code          2011673