#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:43:10 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301803 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207459.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_2207459
loop_
_publ_author_name
'Tobias van Almsick'
_publ_section_title
;
 Trimethylarsonium iodide
;
_journal_coeditor_code           BT6788
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4229
_journal_page_last               o4230
_journal_paper_doi               10.1107/S160053680503792X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C3 H10 As + , I -'
_chemical_formula_moiety         'C3 H10 As + , I -'
_chemical_formula_sum            'C3 H10 As I'
_chemical_formula_weight         247.93
_chemical_name_systematic
;
Trimethylarsonium iodide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.174(3)
_cell_length_b                   8.0458(16)
_cell_length_c                   6.2037(12)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      6.205
_cell_volume                     707.5(2)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.041
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.733
_refine_ls_extinction_coef       0.0286(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                576
_reflns_number_total             671
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6788.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' 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 
;
_cod_database_code               2207459
_cod_database_fobs_code          2207459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I 0.40703(3) 0.2500 0.09746(9) 0.0509(3) Uani d S 1 I
As 0.08001(5) 0.2500 -0.06698(14) 0.0482(3) Uani d S 1 As
H3 -0.0166 0.2500 -0.1138 0.072 Uiso calc SR 1 H
C1 0.1327(4) 0.0683(7) 0.0946(9) 0.0565(14) Uani d . 1 C
H1A 0.1985 0.0885 0.1196 0.085 Uiso calc R 1 H
H1B 0.1253 -0.0329 0.0146 0.085 Uiso calc R 1 H
H1C 0.1005 0.0588 0.2302 0.085 Uiso calc R 1 H
C2 0.1695(6) 0.2500 -0.3007(13) 0.056(2) Uani d S 1 C
H2A 0.1538 0.3465 -0.3792 0.084 Uiso d R 1 H
H2B 0.2316 0.2500 -0.2407 0.084 Uiso d SR 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I 0.0487(4) 0.0535(4) 0.0505(4) 0.000 -0.0053(2) 0.000
As 0.0374(4) 0.0659(5) 0.0412(5) 0.000 -0.0046(3) 0.000
C1 0.066(3) 0.048(3) 0.055(3) -0.007(3) 0.001(3) -0.002(3)
C2 0.065(5) 0.057(5) 0.046(4) 0.000 0.006(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C1 As C1 7_565 98.9(3) yes
C1 As C2 7_565 97.8(2) yes
C1 As C2 . 97.8(2) yes
C1 As H3 7_565 119.2 yes
C1 As H3 . 119.2 yes
C2 As H3 . 119.2 yes
As C1 H1A . 109.5 ?
As C1 H1B . 109.5 ?
H1A C1 H1B . 109.5 ?
As C1 H1C . 109.5 ?
H1A C1 H1C . 109.5 ?
H1B C1 H1C . 109.5 ?
As C2 H2A . 103.5 ?
As C2 H2B . 108.3 ?
H2A C2 H2B . 114.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As C1 7_565 1.923(6) yes
As C1 . 1.923(6) yes
As C2 . 1.927(8) yes
As H3 . 1.4000 yes
C1 H1A . 0.9600 yes
C1 H1B . 0.9600 yes
C1 H1C . 0.9600 yes
C2 H2A . 0.9432 yes
C2 H2B . 0.9557 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139068673
