#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313725
loop_
_publ_author_name
'Jan Taraba'
'Zdirad Zak'
_publ_section_title
;
 Diphenyldichlorophosphonium Trichloride-Chlorine Solvate 1:1,
 [PPh2Cl2]+Cl3-.Cl2: An Ionic Form of Diphenyltrichlorophosphorane.
 Crystal Structures of [PPh2Cl2]+Cl3-.Cl2 and [(PPh2Cl2)+]2[InCl5]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3591
_journal_page_last               3594
_journal_paper_doi               10.1021/ic034091n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;
[PPh~2~Cl~2~]~2~ [InCl~5~]
;
_chemical_formula_sum            'C24 H20 Cl9 In P2'
_chemical_formula_weight         804.21
_chemical_name_systematic
; 
 bis(diphenyldichlorophosphonium) pentachloroindate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.957(2)
_cell_length_b                   21.295(4)
_cell_length_c                   13.893(3)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.1255
_cell_measurement_theta_min      2.1345
_cell_volume                     3041.1(12)
_computing_cell_refinement       'KUMA Crysalis RED'
_computing_data_collection       'KUMA Crysalis CCD'
_computing_data_reduction        'KUMA Crysalis RED'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.06 mm'
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11228
_diffrn_reflns_theta_full        24.34
_diffrn_reflns_theta_max         24.34
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        none
_diffrn_standards_number         'after every 100 frames'
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.8493
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+2.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                4189
_reflns_number_total             4535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034091nsi20030328_083054.cif
_cod_data_source_block           hjt40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+2.1839P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0206P)^2^+2.1839P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3041.1(10)
_cod_database_code               4313725
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.560842(13) 0.152229(7) 0.752142(11) 0.01541(6) Uani 1 d . . .
Cl1 Cl 0.67241(5) 0.20899(2) 0.91543(4) 0.02576(13) Uani 1 d . . .
Cl2 Cl 0.44649(5) 0.09436(2) 0.58845(4) 0.01827(12) Uani 1 d . . .
Cl3 Cl 0.42329(5) 0.24244(2) 0.69005(4) 0.02242(12) Uani 1 d . . .
Cl4 Cl 0.49569(6) 0.07057(3) 0.84481(4) 0.02586(13) Uani 1 d . . .
Cl5 Cl 0.76102(5) 0.14379(3) 0.71587(4) 0.02399(13) Uani 1 d . . .
P1 P 1.23686(5) -0.11396(3) 0.61935(4) 0.01879(13) Uani 1 d . . .
Cl6 Cl 1.33395(5) -0.03710(3) 0.61726(5) 0.02850(14) Uani 1 d . . .
Cl7 Cl 1.19864(5) -0.11453(3) 0.74781(4) 0.02753(13) Uani 1 d . . .
C1 C 1.33234(19) -0.18063(10) 0.61787(16) 0.0185(5) Uani 1 d . . .
C2 C 1.3233(2) -0.23503(11) 0.66992(18) 0.0294(5) Uani 1 d . . .
H2 H 1.2693 -0.2368 0.7106 0.035 Uiso 1 calc R . .
C3 C 1.3949(3) -0.28653(12) 0.6609(2) 0.0380(6) Uani 1 d . . .
H3 H 1.3905 -0.3242 0.6961 0.046 Uiso 1 calc R . .
C4 C 1.4726(2) -0.28409(12) 0.60175(18) 0.0304(6) Uani 1 d . . .
H4 H 1.5218 -0.3200 0.5970 0.037 Uiso 1 calc R . .
C5 C 1.4799(2) -0.23027(11) 0.54939(17) 0.0256(5) Uani 1 d . . .
H5 H 1.5332 -0.2291 0.5081 0.031 Uiso 1 calc R . .
C6 C 1.4096(2) -0.17805(11) 0.55704(17) 0.0219(5) Uani 1 d . . .
H6 H 1.4139 -0.1407 0.5211 0.026 Uiso 1 calc R . .
C7 C 1.0858(2) -0.11063(10) 0.51655(17) 0.0191(5) Uani 1 d . . .
C8 C 1.0571(2) -0.06371(11) 0.44313(18) 0.0263(5) Uani 1 d . . .
H8 H 1.1188 -0.0317 0.4461 0.032 Uiso 1 calc R . .
C9 C 0.9372(2) -0.06420(12) 0.36540(18) 0.0307(6) Uani 1 d . . .
H9 H 0.9162 -0.0323 0.3145 0.037 Uiso 1 calc R . .
C10 C 0.8477(2) -0.11080(12) 0.36109(18) 0.0297(6) Uani 1 d . . .
H10 H 0.7652 -0.1104 0.3077 0.036 Uiso 1 calc R . .
C11 C 0.8771(2) -0.15783(12) 0.43368(18) 0.0278(6) Uani 1 d . . .
H11 H 0.8153 -0.1899 0.4299 0.033 Uiso 1 calc R . .
C12 C 0.9964(2) -0.15839(10) 0.51182(18) 0.0226(5) Uani 1 d . . .
H12 H 1.0175 -0.1908 0.5618 0.027 Uiso 1 calc R . .
P2 P 0.76708(5) -0.08857(3) 0.74776(4) 0.01699(12) Uani 1 d . . .
Cl8 Cl 0.79984(5) -0.15010(3) 0.65537(4) 0.02700(13) Uani 1 d . . .
Cl9 Cl 0.66619(5) -0.01839(3) 0.66773(4) 0.02354(13) Uani 1 d . . .
C13 C 0.9195(2) -0.05919(10) 0.83000(16) 0.0176(5) Uani 1 d . . .
C14 C 1.0073(2) -0.10303(11) 0.89068(17) 0.0225(5) Uani 1 d . . .
H14 H 0.9842 -0.1462 0.8882 0.027 Uiso 1 calc R . .
C15 C 1.1281(2) -0.08297(12) 0.95451(17) 0.0275(6) Uani 1 d . . .
H15 H 1.1886 -0.1124 0.9964 0.033 Uiso 1 calc R . .
C16 C 1.1611(2) -0.02049(12) 0.95751(18) 0.0299(6) Uani 1 d . . .
H16 H 1.2450 -0.0071 1.0006 0.036 Uiso 1 calc R . .
C17 C 1.0736(2) 0.02286(11) 0.89847(18) 0.0282(5) Uani 1 d . . .
H17 H 1.0970 0.0660 0.9019 0.034 Uiso 1 calc R . .
C18 C 0.9513(2) 0.00385(10) 0.83387(17) 0.0223(5) Uani 1 d . . .
H18 H 0.8906 0.0336 0.7932 0.027 Uiso 1 calc R . .
C19 C 0.6761(2) -0.12588(10) 0.81440(16) 0.0190(5) Uani 1 d . . .
C20 C 0.6029(2) -0.08859(11) 0.85689(17) 0.0227(5) Uani 1 d . . .
H20 H 0.5961 -0.0446 0.8447 0.027 Uiso 1 calc R . .
C21 C 0.5409(2) -0.11634(12) 0.91648(18) 0.0294(6) Uani 1 d . . .
H21 H 0.4909 -0.0914 0.9459 0.035 Uiso 1 calc R . .
C22 C 0.5510(2) -0.18038(13) 0.9338(2) 0.0356(6) Uani 1 d . . .
H22 H 0.5090 -0.1992 0.9760 0.043 Uiso 1 calc R . .
C23 C 0.6214(2) -0.21686(12) 0.8905(2) 0.0370(6) Uani 1 d . . .
H23 H 0.6262 -0.2609 0.9019 0.044 Uiso 1 calc R . .
C24 C 0.6851(2) -0.19026(11) 0.83067(18) 0.0273(5) Uani 1 d . . .
H24 H 0.7343 -0.2156 0.8011 0.033 Uiso 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 In Cl4 120.09(2) . . ?
Cl3 In Cl5 118.95(2) . . ?
Cl4 In Cl5 120.93(2) . . ?
Cl3 In Cl1 89.31(3) . . ?
Cl4 In Cl1 90.37(2) . . ?
Cl5 In Cl1 91.80(3) . . ?
Cl3 In Cl2 90.74(3) . . ?
Cl4 In Cl2 89.00(2) . . ?
Cl5 In Cl2 88.79(3) . . ?
Cl1 In Cl2 179.294(18) . . ?
C1 P1 C7 114.44(10) . . ?
C1 P1 Cl6 110.15(8) . . ?
C7 P1 Cl6 108.36(8) . . ?
C1 P1 Cl7 108.54(8) . . ?
C7 P1 Cl7 107.33(8) . . ?
Cl6 P1 Cl7 107.80(4) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 P1 121.01(17) . . ?
C6 C1 P1 117.59(17) . . ?
C3 C2 C1 118.1(2) . . ?
C4 C3 C2 121.0(2) . . ?
C3 C4 C5 120.6(2) . . ?
C4 C5 C6 119.7(2) . . ?
C5 C6 C1 119.3(2) . . ?
C8 C7 C12 120.9(2) . . ?
C8 C7 P1 122.17(17) . . ?
C12 C7 P1 116.88(17) . . ?
C9 C8 C7 118.8(2) . . ?
C8 C9 C10 120.5(2) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C12 120.0(2) . . ?
C11 C12 C7 119.2(2) . . ?
C19 P2 C13 113.33(10) . . ?
C19 P2 Cl8 107.95(8) . . ?
C13 P2 Cl8 108.23(7) . . ?
C19 P2 Cl9 109.30(8) . . ?
C13 P2 Cl9 108.41(8) . . ?
Cl8 P2 Cl9 109.56(4) . . ?
C18 C13 C14 121.0(2) . . ?
C18 C13 P2 122.27(16) . . ?
C14 C13 P2 116.76(17) . . ?
C15 C14 C13 119.2(2) . . ?
C16 C15 C14 120.1(2) . . ?
C15 C16 C17 120.6(2) . . ?
C16 C17 C18 120.4(2) . . ?
C13 C18 C17 118.7(2) . . ?
C24 C19 C20 120.8(2) . . ?
C24 C19 P2 120.58(17) . . ?
C20 C19 P2 118.47(17) . . ?
C21 C20 C19 119.1(2) . . ?
C20 C21 C22 120.2(2) . . ?
C23 C22 C21 120.4(2) . . ?
C22 C23 C24 120.7(2) . . ?
C23 C24 C19 118.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In Cl3 2.4095(7) . ?
In Cl4 2.4140(6) . ?
In Cl5 2.4213(7) . ?
In Cl1 2.4863(9) . ?
In Cl2 2.5074(8) . ?
P1 C1 1.768(2) . ?
P1 C7 1.774(2) . ?
P1 Cl6 1.9577(8) . ?
P1 Cl7 1.9694(9) . ?
C1 C2 1.387(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.374(4) . ?
C4 C5 1.374(3) . ?
C5 C6 1.378(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.382(4) . ?
C10 C11 1.378(3) . ?
C11 C12 1.380(3) . ?
P2 C19 1.767(2) . ?
P2 C13 1.779(2) . ?
P2 Cl8 1.9525(8) . ?
P2 Cl9 1.9597(8) . ?
C13 C18 1.383(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.376(4) . ?
C16 C17 1.378(3) . ?
C17 C18 1.390(3) . ?
C19 C24 1.387(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.373(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.371(4) . ?
C23 C24 1.379(3) . ?
