#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011838
loop_
_publ_author_name
'Fábry, Jan'
'Krupková, Radmila'
'Císařová, Ivana'
_publ_section_title
;
 Ferroelastic n-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 (Petříček & Dušek, 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 = [σ²(Fₒ) + 0.0001(Fₒ)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>3σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
As1 .06360(3) .298272(15) .25206(5) .02414(17) Uani . 1 As
O11 -.0637(2) .33579(11) .2237(4) .0426(13) Uani . 1 O
O21 .0972(2) .28957(9) .4659(3) .0367(11) Uani . 1 O
O31 .2013(2) .31177(9) .1279(3) .0343(10) Uani . 1 O
O41 -.0084(3) .25314(9) .1745(4) .0355(11) Uani . 1 O
As2 .55964(4) .295829(15) .26254(5) .02436(17) Uani . 1 As
O12 .4441(2) .33554(10) .2642(4) .0412(13) Uani . 1 O
O22 .5958(3) .28693(11) .0428(3) .0411(12) Uani . 1 O
O32 .7032(2) .31035(9) .3735(3) .0349(11) Uani . 1 O
O42 .4876(2) .25269(9) .3404(3) .0308(10) Uani . 1 O
N1 .2172(3) .69637(11) .2682(4) .0300(14) Uani . 1 N
C11 .1382(4) .65713(16) .2479(6) .0336(18) Uani . 1 C
C21 .2357(4) .61974(17) .2575(6) .0380(19) Uani . 1 C
C31 .1529(4) .57983(16) .2468(6) .038(2) Uani . 1 C
C41 .2446(4) .54138(16) .2510(6) .0378(19) Uani . 1 C
C51 .1619(4) .50152(17) .2502(6) .039(2) Uani . 1 C
C61 .2510(5) .46284(18) .2553(6) .047(2) Uani . 1 C
C71 .1678(5) .42272(18) .2568(7) .061(2) Uani . 1 C
N2 .7241(3) .69623(11) .2298(4) .0310(14) Uani . 1 N
C12 .6425(4) .65681(16) .2504(6) .0327(18) Uani . 1 C
C22 .7371(4) .62007(15) .2438(6) .0332(17) Uani . 1 C
C32 .6541(4) .57942(17) .2508(7) .041(2) Uani . 1 C
C42 .7455(5) .54140(16) .2482(6) .0362(18) Uani . 1 C
C52 .6610(4) .50092(17) .2473(7) .042(2) Uani . 1 C
C62 .7525(5) .46253(17) .2457(7) .042(2) Uani . 1 C
C72 .6649(5) .42279(17) .2445(7) .058(2) Uani . 1 C
H1n1 .245(3) .6968(11) .384(2) .044(8) Uiso D 1 H
H2n1 .170(3) .7180(8) .245(3) .044(8) Uiso D 1 H
H3n1 .293(2) .6959(10) .199(3) .044(8) Uiso D 1 H
H1c11 .084(2) .6558(13) .352(2) .047(6) Uiso D 1 H
H2c11 .079(2) .6512(13) .148(2) .047(6) Uiso D 1 H
H1c21 .294(3) .6238(14) .156(2) .058(7) Uiso D 1 H
H2c21 .295(3) .6198(14) .359(2) .058(7) Uiso D 1 H
H1c31 .092(2) .5789(14) .348(2) .048(6) Uiso D 1 H
H2c31 .097(2) .5760(13) .141(2) .048(6) Uiso D 1 H
H1c41 .308(2) .5418(13) .152(2) .048(6) Uiso D 1 H
H2c41 .301(2) .5402(13) .359(2) .048(6) Uiso D 1 H
H1c51 .105(2) .5037(12) .145(2) .038(5) Uiso D 1 H
H2c51 .101(2) .5025(13) .350(2) .038(5) Uiso D 1 H
H1c61 .300(3) .4616(13) .145(2) .049(7) Uiso D 1 H
H2c61 .319(2) .4656(14) .349(2) .049(7) Uiso D 1 H
H1c71 .097(3) .4245(13) .353(3) .079(6) Uiso D 1 H
H2c71 .219(4) .3977(10) .267(4) .079(6) Uiso D 1 H
H3c71 .119(3) .4232(13) .144(3) .079(6) Uiso D 1 H
H1n2 .782(2) .6946(9) .319(3) .034(7) Uiso D 1 H
H2n2 .664(3) .7180(8) .246(3) .034(7) Uiso D 1 H
H3n2 .775(2) .7002(9) .130(2) .034(7) Uiso D 1 H
H1c12 .588(2) .6588(13) .355(2) .047(6) Uiso D 1 H
H2c12 .581(2) .6578(13) .151(2) .047(6) Uiso D 1 H
H1c22 .787(3) .6211(14) .136(2) .058(7) Uiso D 1 H
H2c22 .804(2) .6199(14) .341(3) .058(7) Uiso D 1 H
H1c32 .591(2) .5774(14) .349(2) .048(6) Uiso D 1 H
H2c32 .602(2) .5769(14) .144(2) .048(6) Uiso D 1 H
H1c42 .792(2) .5416(13) .136(2) .048(6) Uiso D 1 H
H2c42 .817(2) .5417(13) .340(2) .048(6) Uiso D 1 H
H1c52 .600(2) .5016(12) .143(2) .038(5) Uiso D 1 H
H2c52 .604(2) .5005(13) .350(2) .038(5) Uiso D 1 H
H1c62 .820(2) .4658(14) .153(2) .049(7) Uiso D 1 H
H2c62 .802(3) .4617(13) .358(2) .049(7) Uiso D 1 H
H1c72 .597(3) .4203(13) .346(3) .079(6) Uiso D 1 H
H2c72 .731(4) .4004(11) .248(4) .079(6) Uiso D 1 H
H3c72 .612(3) .4222(13) .136(3) .079(6) Uiso D 1 H
Ho12 .360(2) .3273(11) .240(4) .018(11) Uiso D 1 H
Ho22 .611(6) .2631(10) -.009(6) .13(2) Uiso D 1 H
Ho41 -.002(4) .2451(14) .063(3) .065(16) Uiso D 1 H
Ho11 -.131(2) .3247(11) .282(5) .064(17) Uiso D 1 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As .05 2.006 International_Tables_vol_IV_Table_2.2A_and_2.3.1
O .011 .006 International_Tables_vol_IV_Table_2.2A_and_2.3.1
N .004 .003 International_Tables_vol_IV_Table_2.2A_and_2.3.1
C .002 .002 International_Tables_vol_IV_Table_2.2A_and_2.3.1
H .000 .000 International_Tables_vol_IV_Table_2.2A_and_2.3.1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 As1 O21 111.45(15) no
O11 As1 O31 106.57(15) no
O11 As1 O41 107.11(14) no
O21 As1 O31 116.75(13) no
O21 As1 O41 104.77(15) no
O31 As1 O41 109.84(15) no
O12 As2 O22 105.62(16) no
O12 As2 O32 107.37(15) no
O12 As2 O42 112.28(14) no
O22 As2 O32 111.70(14) no
O22 As2 O42 106.42(15) no
O32 As2 O42 113.24(14) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As1 O11 . . 1.709(3) yes
As1 O21 . . 1.655(2) yes
As1 O31 . . 1.653(2) yes
As1 O41 . . 1.707(3) yes
As2 O12 . . 1.677(3) yes
As2 O22 . . 1.710(3) yes
As2 O32 . . 1.638(2) yes
As2 O42 . . 1.657(2) yes
N1 C11 . . 1.475(6) yes
C11 C21 . . 1.514(7) yes
C21 C31 . . 1.506(7) yes
C31 C41 . . 1.509(7) yes
C41 C51 . . 1.502(7) yes
C51 C61 . . 1.502(7) yes
C61 C71 . . 1.512(8) yes
N2 C12 . . 1.493(6) yes
C12 C22 . . 1.481(6) yes
C22 C32 . . 1.527(7) yes
C32 C42 . . 1.496(7) yes
C42 C52 . . 1.528(7) yes
C52 C62 . . 1.506(7) yes
C62 C72 . . 1.523(7) yes
N1 H1n1 . . .90(2) no
N1 H2n1 . . .84(2) no
N1 H3n1 . . .88(2) no
C11 H1c11 . . .94(2) no
C11 H2c11 . . .95(2) no
C21 H1c21 . . .95(2) no
C21 H2c21 . . .94(2) no
C31 H1c31 . . .95(2) no
C31 H2c31 . . .95(2) no
C41 H1c41 . . .95(2) no
C41 H2c41 . . .96(2) no
C51 H1c51 . . .95(2) no
C51 H2c51 . . .94(2) no
C61 H1c61 . . .95(2) no
C61 H2c61 . . .95(2) no
C71 H1c71 . . .98(3) no
C71 H2c71 . . .94(3) no
C71 H3c71 . . .96(2) no
O11 Ho11 . . .84(3) no
O41 Ho41 . . .88(2) no
O12 Ho12 . . .84(2) no
O22 Ho22 . . .88(4) no
N2 H1n2 . . .86(2) no
N2 H2n2 . . .91(2) no
N2 H3n2 . . .90(2) no
C12 H1c12 . . .95(2) no
C12 H2c12 . . .94(2) no
C22 H1c22 . . .94(2) no
C22 H2c22 . . .95(2) no
C32 H1c32 . . .95(2) no
C32 H2c32 . . .94(2) no
C42 H1c42 . . .95(2) no
C42 H2c42 . . .95(2) no
C52 H1c52 . . .96(2) no
C52 H2c52 . . .94(2) no
C62 H1c62 . . .95(2) no
C62 H2c62 . . .96(2) no
C72 H1c72 . . 1.00(3) no
C72 H2c72 . . .95(3) no
C72 H3c72 . . .95(2) no
O11 O32 . 1_455 2.592(4) yes
O21 O22 . 4_455 2.541(5) yes
O31 O12 . . 2.591(4) yes
O41 O42 . 4_454 2.513(4) yes
N1 O22 . 3_665 2.976(5) yes
N1 O32 . 3_666 2.789(4) yes
N1 O42 . 2_555 2.756(4) yes
N2 O21 . 3_666 2.850(4) yes
N2 O31 . 3_665 2.791(4) yes
N2 O41 . 2_555 2.824(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O11 HO11 O32 1_555 1_555 1_455 .84(3) 2.592(4) 166(3) yes
O41 HO41 O42 1_555 1_555 4_454 .88(3) 2.513(4) 159(4) yes
O12 HO12 O31 1_555 1_555 1_555 .84(2) 2.591(4) 164(3) yes
O22 HO22 O21 1_555 1_555 4_554 .88(4) 2.541(5) 155(5) yes
N1 H3n1 O22 1_555 1_555 3_665 .88(3) 2.976(5) 152(3) yes
N1 H1n1 O32 1_555 1_555 3_666 .90(2) 2.789(4) 172(3) yes
N1 H2n1 O42 1_555 1_555 2_555 .84(3) 2.756(4) 159(3) yes
N2 H1n2 O21 1_555 1_555 3_666 .86(2) 2.850(4) 161(3) yes
N2 H3n2 O31 1_555 1_555 3_665 .90(2) 2.791(4) 148(2) yes
N2 H2n2 O41 1_555 1_555 2_555 .91(3) 2.824(5) 164(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139058153
