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_2011674
_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          '(C8 H17 N H3)[As (O)2 (OH)2 ]'
_chemical_formula_moiety         'C8 H20 N + , As H2 O4 -'
_chemical_formula_structural     '(C8 H17 N H3) (H2 As O4)'
_chemical_formula_sum            'C8 H22 As N O4'
_chemical_formula_weight         271.19
_chemical_name_systematic        ' n-octylammonium 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                 90.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3070(10)
_cell_length_b                   34.936(4)
_cell_length_c                   7.4880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     2434.6(5)
_computing_cell_refinement       'Enraf-Nonius Software'
_computing_data_collection       'Enraf-Nonius Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'JANA98 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_refinement  JANA2000
_computing_structure_solution    JANA2000
_diffrn_ambient_temperature      292.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4-MACHIII-PC'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0150
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.785
_exptl_absorpt_correction_T_max  .7173
_exptl_absorpt_correction_T_min  .3477
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Templeton & Templeton, 1978)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
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_exptl_crystal_description       plate
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_refine_ls_R_factor_all          .0827
_refine_ls_R_factor_gt           .0433
_refine_ls_shift/su_max          .0006
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_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         .0695
_reflns_number_gt                3125
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            av1051.cif
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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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011674
_cod_database_fobs_code          2011674