#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004498.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_2004498
loop_
_publ_author_name
'Parvez, M.'
'Wang, M.'
'Boorman, P. M.'
_publ_section_title
;
 Tetraphenylphosphonium Triiodide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              377
_journal_page_last               378
_journal_paper_doi               10.1107/S0108270195010456
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C24 H20 P1 I3'
_chemical_formula_iupac          'C24 H20 P1 1+, I3 1-'
_chemical_formula_moiety         'C24 H20 P1 1+, I3 1-'
_chemical_formula_sum            'C24 H20 I3 P'
_chemical_formula_weight         720.11
_chemical_name_common            'Tetraphenylphosphonium tri-iodide'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   7.690(3)
_cell_length_c                   15.406(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      15.0
_cell_volume                     1222.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SAPI91 (Fan, 1991) in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4968
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type
'empirical \via \y scans of 3 reflections (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan, 3 reflections, 10° steps'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             676.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       6.90735
_refine_ls_extinction_method     'Zachariasen (1968), Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.400
_refine_ls_hydrogen_treatment
'H atoms were geometrically idealized (C---H 0.95\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1329
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0230
_refine_ls_shift/esd_max         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0220
_reflns_number_observed          1329
_reflns_number_total             2354
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            fg1087.cif
_cod_data_source_block           fg1087
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1222.6(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C24 H20 I3P1 '
_cod_database_code               2004498
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,   +y,1/2-z'
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
I1 0.0482(3) 0.0360(3) 0.0582(3) 0.0000 -0.0004(2) 0.0000
I2 0.0690(3) 0.0712(3) 0.0529(3) -0.0094(2) 0.0029(2) 0.0104(2)
P1 0.0300(9) 0.0311(9) 0.0353(10) 0.0000 0.0029(8) 0.0000
C1 0.031(2) 0.034(2) 0.037(3) 0.001(2) 0.001(2) 0.002(2)
C2 0.036(3) 0.037(3) 0.047(3) -0.005(2) 0.002(2) -0.001(2)
C3 0.042(3) 0.056(3) 0.064(4) -0.010(3) 0.015(3) 0.010(3)
C4 0.047(4) 0.046(3) 0.083(5) -0.019(3) -0.008(3) 0.009(3)
C5 0.073(4) 0.042(3) 0.066(4) -0.016(3) -0.010(4) -0.009(3)
C6 0.065(4) 0.044(3) 0.047(3) -0.008(3) 0.010(3) -0.016(3)
C7 0.035(3) 0.029(2) 0.034(3) 0.005(2) 0.005(2) 0.000(2)
C8 0.040(3) 0.044(3) 0.050(3) -0.001(3) 0.001(3) 0.004(3)
C9 0.060(4) 0.041(3) 0.053(4) -0.005(3) 0.012(3) 0.015(3)
C10 0.068(4) 0.055(3) 0.045(3) 0.012(3) 0.001(3) 0.013(3)
C11 0.047(3) 0.058(3) 0.058(4) 0.007(3) -0.007(3) 0.006(3)
C12 0.038(3) 0.043(3) 0.044(3) 0.005(2) -0.001(2) 0.007(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_thermal_displace_type
I1 .2500 .15918(6) .2500 .0476(2) Uij
I2 .20103(4) .17484(6) .06203(3) .06440(10) Uij
P1 .2500 .0092(2) .7500 .0321(5) Uij
C1 .3844(4) .1501(6) .7334(3) .0340(10) Uij
C2 .4590(5) .1361(6) .6613(3) .0400(10) Uij
C3 .5554(5) .2540(7) .6476(3) .053(2) Uij
C4 .5792(5) .3868(7) .7056(4) .059(2) Uij
C5 .5069(6) .4019(7) .7786(4) .061(2) Uij
C6 .4097(5) .2854(6) .7931(3) .052(2) Uij
C7 .2823(5) -0.1309(5) .8413(3) .0330(10) Uij
C8 .1905(5) -0.2563(6) .8596(3) .045(2) Uij
C9 .2125(6) -0.3717(6) .9276(3) .051(2) Uij
C10 .3259(6) -0.3606(7) .9782(3) .056(2) Uij
C11 .4172(5) -0.2386(7) .9586(4) .055(2) Uij
C12 .3972(5) -0.1234(6) .8917(3) .042(2) Uij
H1 .4430 .0443 .6209 .0481 Uij
H2 .6060 .2437 .5980 .0637 Uij
H3 .6456 .4688 .6956 .0709 Uij
H4 .5249 .4934 .8189 .0728 Uij
H5 .3598 .2964 .8430 .0622 Uij
H6 .1117 -0.2626 .8253 .0533 Uij
H7 .1500 -0.4581 .9393 .0611 Uij
H8 .3410 -0.4369 1.0261 .0674 Uij
H9 .4965 -0.2343 .9925 .0654 Uij
H10 .4611 -0.0389 .8800 .0502 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
P 0.102 0.094 'International Tables'
I -0.474 1.812 'International Tables'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I2 I1 I2 . 4 175.27(3) yes
C1 P1 C1 . 4_556 105.5(3) yes
C1 P1 C7 . . 111.1(2) yes
C1 P1 C7 . 4_556 111.6(2) yes
C1 P1 C7 4_556 . 111.6(2) no
C1 P1 C7 4_556 4_556 111.1(2) no
C7 P1 C7 . 4_556 106.0(3) yes
P1 C1 C2 . . 122.2(4) yes
P1 C1 C6 . . 118.4(4) yes
C2 C1 C6 . . 119.3(4) no
C1 C2 C3 . . 120.5(5) no
C2 C3 C4 . . 120.1(5) no
C3 C4 C5 . . 120.4(5) no
C4 C5 C6 . . 120.2(5) no
C1 C6 C5 . . 119.5(5) no
P1 C7 C8 . . 118.2(4) yes
P1 C7 C12 . . 122.5(4) yes
C8 C7 C12 . . 119.2(4) no
C7 C8 C9 . . 120.6(5) no
C8 C9 C10 . . 119.5(5) no
C9 C10 C11 . . 119.5(5) no
C10 C11 C12 . . 121.8(5) no
C7 C12 C11 . . 119.3(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_distance
_geom_bond_publ_flag
I1 I2 . 2.9180(4) yes
I1 I2 4 2.9180(4) no
P1 C1 . 1.790(4) yes
P1 C1 4_556 1.790(4) no
P1 C7 . 1.790(4) yes
P1 C7 4_556 1.790(4) no
C1 C2 . 1.386(6) no
C1 C6 . 1.405(6) no
C2 C3 . 1.371(6) no
C3 C4 . 1.370(7) no
C4 C5 . 1.385(8) no
C5 C6 . 1.372(7) no
C7 C8 . 1.392(6) no
C7 C12 . 1.387(6) no
C8 C9 . 1.383(7) no
C9 C10 . 1.378(8) no
C10 C11 . 1.374(7) no
C11 C12 . 1.368(7) no
