Ferroelastic <i>n</i>-pentylammonium dihydrogenarsenate
Fábry, Jan; Krupková, Radmila; Vaněk, Přemysl; Císařová, Ivana; Acta Crystallographica Section E 57 (2001) o349–o352; doi:10.1107/S160053680100472X

data_2200166
_publ_section_title
;
 Ferroelastic <i>n</i>-pentylammonium dihydrogenarsenate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o349
_journal_page_last               o352
_journal_paper_doi               10.1107/S160053680100472X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H11 N H3 1+, H2 As O4 1-'
_chemical_formula_moiety         'C5 H11 N H3 1+, H2 As O4 1-'
_chemical_formula_structural     '(C5 H11 N H3)+ (H2 As O4)-'
_chemical_formula_sum            'C5 H16 As N O4'
_chemical_formula_weight         229.107
_chemical_name_systematic
;
n-pentylammonium 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                 90.5680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3380(3)
_cell_length_b                   27.3950(8)
_cell_length_c                   7.4570(8)
_cell_measurement_reflns_used    54194
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1907.5(2)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0530
_diffrn_reflns_av_sigmaI/netI    .0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27031
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  .868
_exptl_absorpt_correction_T_min  .461
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .04
_refine_diff_density_max         .67
_refine_diff_density_min         -.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_goodness_of_fit_ref   2.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          .0703
_refine_ls_R_factor_gt           .0355
_refine_ls_shift/su_max          .0011
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0001(F~o~)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0454
_refine_ls_wR_factor_ref         .0454
_reflns_number_gt                2740
_reflns_number_total             4366
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cv6012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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        1907.50(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200166
_cod_database_fobs_code          2200166