#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002009.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_2002009
loop_
_publ_author_name
'B\'elanger, S.'
'Beauchamp, A. L.'
_publ_section_title
;
 Structure of ethyltriphenylphosphonium triiodide,
 [P(C~2~H~5~)(C~6~H~5~)~3~]I~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              388
_journal_page_last               391
_journal_paper_doi               10.1107/S010827019200920X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H20 P1 1+,I3 1-'
_chemical_formula_sum            'C20 H20 I3 P'
_chemical_formula_weight         672.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_type_scat_source
; Cromer & Liberman (1970) and for the H atoms,
Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.749(3)
_cell_length_b                   12.028(2)
_cell_length_c                   15.652(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     2208.3(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4330
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    34.4
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   'Gaussian integration (10x10x10)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      1.98
_exptl_crystal_description       'Thin plates'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.73
_refine_ls_hydrogen_treatment    'Hydrogen positions calculated'
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2181
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)+0.0001F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2181
_reflns_number_total             4179
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1009.cif
_cod_data_source_block           cd1009_structure_1_of_1
_cod_depositor_comments
;
 Removing the '-1/2+x,1/2-y,-1/2+z' space group operation, adding the
 '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z' space group operations and updating
 the space group information. The _geom_angle_site_symmetry_3 and
 _geom_bond_site_symmetry_2 data items were modified accordingly.

 Antanas Vaitkus,
 2017-11-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)+0.0001F^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/\s^2^(F)+0.0001F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2208.2(11)
_cod_original_formula_sum        'C20 H20 I3 P1'
_cod_database_code               2002009
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
I(1) .37537(8) .21798(10) .30044(6) .067
I(2) .53710(7) .28920(9) .43707(6) .050
I(3) .69645(9) .35166(11) .58142(7) .079
P .8633(3) .1349(3) .2742(2) .040
C(4) .9740(12) .0365(12) .2489(9) .056
C(5) 1.0569(13) .0102(13) .3234(10) .071
C(11) .9265(10) .2624(10) .3131(7) .033
C(12) 1.0319(10) .2960(12) .2842(8) .046
C(13) 1.0772(12) .3976(13) .3092(9) .057
C(14) 1.0221(12) .4620(12) .3667(9) .053
C(15) .9181(11) .4299(12) .3959(8) .045
C(16) .8713(10) .3283(12) .3689(8) .042
C(21) .7724(12) .1651(11) .1802(7) .046
C(22) .6687(11) .2173(13) .1883(8) .049
C(23) .6035(12) .2474(13) .1197(10) .060
C(24) .6381(13) .2266(13) .0393(10) .059
C(25) .7420(14) .1753(14) .0279(8) .063
C(26) .8100(10) .1442(12) .0989(8) .047
C(31) .7802(10) .0745(11) .3545(7) .040
C(32) .8106(12) .0855(13) .4417(8) .057
C(33) .7448(14) .0348(13) .5019(9) .064
C(34) .6531(12) -.0295(13) .4769(9) .057
C(35) .6234(12) -.0416(12) .3918(9) .056
C(36) .6861(11) .0097(12) .3292(8) .048
H(12) 1.0720 .2491 .2475 ?
H(13) 1.1460 .4229 .2869 ?
H(14) 1.0561 .5296 .3866 ?
H(15) .8793 .4763 .4338 ?
H(16) .8006 .3048 .3893 ?
H(22) .6435 .2319 .2438 ?
H(23) .5327 .2834 .1268 ?
H(24) .5906 .2474 -.0092 ?
H(25) .7662 .1616 -.0280 ?
H(26) .8814 .1091 .0924 ?
H(32) .8760 .1275 .4598 ?
H(33) .7640 .0451 .5612 ?
H(34) .6102 -.0657 .5184 ?
H(35) .5590 -.0856 .3746 ?
H(36) .6646 .0004 .2702 ?
H(41) .9384 -.0307 .2300 ?
H(42) 1.0156 .0670 .2041 ?
H(51) 1.0934 .0766 .3432 ?
H(52) 1.0170 -.0219 .3684 ?
H(53) 1.1126 -.0408 .3057 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I(1) I(2) I(3) . 176.89(5) yes
C(4) P C(11) . 110.0(6) yes
C(4) P C(21) . 110.5(6) yes
C(4) P C(31) . 108.3(6) yes
P C(11) C(12) . 119.5(9) yes
P C(21) C(22) . 120.0(10) yes
P C(31) C(32) . 121.9(10) yes
I(2) I(3) I(1) 4 151.86(4) yes
C(11) P C(21) . 108.6(6) yes
C(11) P C(31) . 109.9(6) yes
C(21) P C(31) . 109.5(6) yes
P C(4) C(5) . 114.0(10) yes
P C(11) C(16) . 120.6(9) yes
P C(21) C(26) . 120.3(10) yes
P C(31) C(36) . 118.9(10) yes
I(2) I(1) I(3) 4 168.51(4) yes
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
I(1) I(2) . 2.9080(10) yes
P C(11) . 1.795(12) yes
P C(31) . 1.789(13) yes
C(4) C(5) . 1.51(2) yes
I(2) I(3) . 2.9480(10) yes
P C(21) . 1.805(13) yes
P C(4) . 1.819(14) yes
I(3) I(1) 4 4.0070(10) yes
C(11) C(12) . 1.402(17) no
C(11) C(16) . 1.370(17) no
C(12) C(13) . 1.38(2) no
C(13) C(14) . 1.38(2) no
C(14) C(15) . 1.384(19) no
C(15) C(16) . 1.396(19) no
C(21) C(22) . 1.383(19) no
C(21) C(26) . 1.393(17) no
C(22) C(23) . 1.33(2) no
C(23) C(24) . 1.37(2) no
C(24) C(25) . 1.39(2) no
C(25) C(26) . 1.383(18) no
C(31) C(32) . 1.397(18) no
C(31) C(36) . 1.392(18) no
C(32) C(33) . 1.39(2) no
C(33) C(34) . 1.37(2) no
C(34) C(35) . 1.37(2) no
C(35) C(36) . 1.402(19) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054032
