Ferroelastic <i>n</i>-heptylammonium dihydrogenarsenate
Fábry, Jan; Krupková, Radmila; Císařová, Ivana; Acta Crystallographica Section C 57 (2001) 403–405; doi:10.1107/S0108270100020850

data_2011838
_publ_section_title
;
 Ferroelastic <i>n</i>-heptylammonium dihydrogenarsenate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              403
_journal_page_last               405
_journal_paper_doi               10.1107/S0108270100020850
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H18 N + , [As (O)2 (OH)2 ] -'
_chemical_formula_moiety         'C7 H18 N + , H2 As O4 -'
_chemical_formula_structural     '(C7 H15 N H3)+ (H2 As O4)-'
_chemical_formula_sum            'C7 H20 As N O4'
_chemical_formula_weight         257.16
_chemical_name_systematic        ' n-heptylammonium 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                 90.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3261(3)
_cell_length_b                   32.34003(14)
_cell_length_c                   7.5005(3)
_cell_measurement_reflns_used    24037
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.02
_cell_volume                     2262.08(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 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 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full .975
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0519
_diffrn_reflns_av_sigmaI/netI    .0554
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13013
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.993
_exptl_absorpt_correction_T_max  .860
_exptl_absorpt_correction_T_min  .614
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens et al., 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    27
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          .0916
_refine_ls_R_factor_gt           .0435
_refine_ls_shift/su_max          .0012
_refine_ls_shift/su_mean         .0000
_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
_refine_ls_wR_factor_all         .0532
_refine_ls_wR_factor_ref         .0532
_reflns_number_gt                2700
_reflns_number_total             4974
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            av1066.cif
_cod_data_source_block           C7ADA
_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        2262.10(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011838
_cod_database_fobs_code          2011838