#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:12:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179527 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342430.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_4342430
loop_
_publ_author_name
'Nordheider, Andreas'
'Hupf, Emanuel'
'Chalmers, Brian A.'
'Knight, Fergus R.'
'Bühl, Michael'
'Mebs, Stefan'
'Chęcińska, Lilianna'
'Lork, Enno'
'Camacho, Paula Sanz'
'Ashbrook, Sharon E.'
'Athukorala Arachchige, Kasun S.'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Beckmann, Jens'
'Woollins, J. Derek'
_publ_section_title
;
 Peri-Substituted Phosphorus-Tellurium Systems-An Experimental and
 Theoretical Investigation of the P···Te
 through-Space Interaction.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2435
_journal_paper_doi               10.1021/ic503056z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C24 H27 P Te'
_chemical_formula_sum            'C24 H27 P Te'
_chemical_formula_weight         474.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.512(5)
_cell_angle_beta                 78.942(5)
_cell_angle_gamma                81.061(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6463(8)
_cell_length_b                   10.5753(11)
_cell_length_c                   11.8312(10)
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.95
_cell_volume                     1048.73(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12937
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476.00
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0069P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                3606
_reflns_number_total             3818
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic503056z_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4342430--4342441.cif.'
_cod_database_code               4342430
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 0.20009(2) 0.15730(2) 0.44137(2) 0.02482(6) Uani 1 2 0 d .
P9 P 0.34291(7) 0.26440(5) 0.19937(5) 0.02618(13) Uani 1 2 0 d .
C1 C 0.4107(2) 0.22897(19) 0.46618(19) 0.0235(5) Uani 1 2 0 d .
C2 C 0.4537(3) 0.2075(2) 0.5720(2) 0.0305(5) Uani 1 2 0 d .
C3 C 0.5781(3) 0.2598(2) 0.6064(2) 0.0317(5) Uani 1 2 0 d .
C4 C 0.6595(2) 0.3376(2) 0.5308(2) 0.0259(5) Uani 1 2 0 d .
C5 C 0.6217(2) 0.35760(19) 0.42067(19) 0.0238(5) Uani 1 2 0 d .
C6 C 0.7210(3) 0.4375(2) 0.3527(2) 0.0285(5) Uani 1 2 0 d .
C7 C 0.6998(3) 0.4675(2) 0.2436(2) 0.0350(6) Uani 1 2 0 d .
C8 C 0.5827(3) 0.4158(2) 0.2004(2) 0.0321(5) Uani 1 2 0 d .
C9 C 0.4852(2) 0.3349(2) 0.26392(19) 0.0252(5) Uani 1 2 0 d .
C10 C 0.5001(2) 0.30539(18) 0.38128(19) 0.0217(4) Uani 1 2 0 d .
C11 C 0.7924(3) 0.4118(2) 0.5413(2) 0.0327(5) Uani 1 2 0 d .
C12 C 0.8384(3) 0.4715(2) 0.4211(2) 0.0358(6) Uani 1 2 0 d .
C13 C 0.1356(2) 0.0859(2) 0.61453(19) 0.0245(5) Uani 1 2 0 d .
C14 C 0.0655(3) 0.1652(2) 0.7065(2) 0.0336(5) Uani 1 2 0 d .
C15 C 0.0073(3) 0.1140(2) 0.8131(2) 0.0377(6) Uani 1 2 0 d .
C16 C 0.0177(3) -0.0167(2) 0.8287(2) 0.0366(6) Uani 1 2 0 d .
C17 C 0.0884(3) -0.0970(2) 0.7383(2) 0.0342(6) Uani 1 2 0 d .
C18 C 0.1476(3) -0.0458(2) 0.6314(2) 0.0280(5) Uani 1 2 0 d .
C19 C 0.2804(3) 0.3844(2) 0.0904(2) 0.0337(5) Uani 1 2 0 d .
C20 C 0.1654(3) 0.3286(3) 0.0304(2) 0.0476(7) Uani 1 2 0 d .
C21 C 0.2030(3) 0.5117(2) 0.1453(2) 0.0460(7) Uani 1 2 0 d .
C22 C 0.4727(3) 0.1353(2) 0.1077(2) 0.0312(5) Uani 1 2 0 d .
C23 C 0.5293(3) 0.0251(2) 0.1854(2) 0.0383(6) Uani 1 2 0 d .
C24 C 0.6127(3) 0.1750(3) 0.0216(2) 0.0439(6) Uani 1 2 0 d .
H2 H 0.39633 0.15397 0.62549 0.0365 Uiso 1 2 0 calc R
H3 H 0.60398 0.24109 0.68045 0.0381 Uiso 1 2 0 calc R
H7 H 0.76327 0.52269 0.19685 0.0420 Uiso 1 2 0 calc R
H8 H 0.56956 0.43728 0.12371 0.0385 Uiso 1 2 0 calc R
H11A H 0.88423 0.35402 0.5626 0.0392 Uiso 1 2 0 calc R
H11B H 0.75493 0.47897 0.60015 0.0392 Uiso 1 2 0 calc R
H12A H 0.83057 0.56557 0.42604 0.0429 Uiso 1 2 0 calc R
H12B H 0.9487 0.43589 0.38508 0.0429 Uiso 1 2 0 calc R
H14 H 0.05733 0.25547 0.69638 0.0403 Uiso 1 2 0 calc R
H15 H -0.03995 0.16914 0.87565 0.0452 Uiso 1 2 0 calc R
H16 H -0.02381 -0.05154 0.9016 0.0439 Uiso 1 2 0 calc R
H17 H 0.09655 -0.18722 0.74913 0.0411 Uiso 1 2 0 calc R
H18 H 0.19661 -0.10129 0.5694 0.0336 Uiso 1 2 0 calc R
H19 H 0.37657 0.39853 0.03201 0.0404 Uiso 1 2 0 calc R
H20A H 0.12639 0.39163 -0.02472 0.0571 Uiso 1 2 0 calc R
H20B H 0.07512 0.30729 0.08792 0.0571 Uiso 1 2 0 calc R
H20C H 0.22083 0.25099 -0.01046 0.0571 Uiso 1 2 0 calc R
H21A H 0.11132 0.4983 0.20512 0.0552 Uiso 1 2 0 calc R
H21B H 0.16717 0.57101 0.08632 0.0552 Uiso 1 2 0 calc R
H21C H 0.28054 0.54781 0.17978 0.0552 Uiso 1 2 0 calc R
H22 H 0.40316 0.10112 0.06165 0.0374 Uiso 1 2 0 calc R
H23A H 0.59167 0.05594 0.2365 0.0459 Uiso 1 2 0 calc R
H23B H 0.59564 -0.04383 0.13771 0.0459 Uiso 1 2 0 calc R
H23C H 0.43663 -0.00743 0.23169 0.0459 Uiso 1 2 0 calc R
H24A H 0.66728 0.10135 -0.02538 0.0527 Uiso 1 2 0 calc R
H24B H 0.68745 0.205 0.06326 0.0527 Uiso 1 2 0 calc R
H24C H 0.57345 0.244 -0.02834 0.0527 Uiso 1 2 0 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Te Te -0.5308 1.6751
;
International Tables for Crystallography
(1992, 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_publ_flag
C1 Te1 C13 96.49(9) yes
C9 P9 C19 105.40(11) yes
C9 P9 C22 103.00(10) yes
C19 P9 C22 102.51(10) yes
Te1 C1 C2 117.16(15) yes
Te1 C1 C10 123.51(17) yes
C2 C1 C10 119.2(2) yes
C1 C2 C3 124.2(2) yes
C2 C3 C4 118.2(2) yes
C3 C4 C5 118.7(2) yes
C3 C4 C11 131.7(2) yes
C5 C4 C11 109.58(19) yes
C4 C5 C6 111.0(2) yes
C4 C5 C10 125.15(19) yes
C6 C5 C10 123.8(2) yes
C5 C6 C7 118.8(2) yes
C5 C6 C12 109.2(2) yes
C7 C6 C12 132.0(2) yes
C6 C7 C8 119.1(2) yes
C7 C8 C9 123.6(2) yes
P9 C9 C8 121.08(18) yes
P9 C9 C10 120.25(16) yes
C8 C9 C10 118.7(2) yes
C1 C10 C5 114.4(2) yes
C1 C10 C9 129.7(2) yes
C5 C10 C9 115.85(18) yes
C4 C11 C12 104.7(2) yes
C6 C12 C11 105.3(2) yes
Te1 C13 C14 122.77(16) yes
Te1 C13 C18 117.91(16) yes
C14 C13 C18 118.9(2) yes
C13 C14 C15 120.5(2) yes
C14 C15 C16 120.3(2) yes
C15 C16 C17 119.9(2) yes
C16 C17 C18 119.9(2) yes
C13 C18 C17 120.5(2) yes
P9 C19 C20 107.78(17) yes
P9 C19 C21 111.66(18) yes
C20 C19 C21 110.9(2) yes
P9 C22 C23 109.07(16) yes
P9 C22 C24 116.64(17) yes
C23 C22 C24 110.93(19) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 C1 2.151(2) yes
Te1 C13 2.153(2) yes
P9 C9 1.829(2) yes
P9 C19 1.865(2) yes
P9 C22 1.867(2) yes
C1 C2 1.373(3) yes
C1 C10 1.444(3) yes
C2 C3 1.415(4) yes
C3 C4 1.359(3) yes
C4 C5 1.403(3) yes
C4 C11 1.514(3) yes
C5 C6 1.414(3) yes
C5 C10 1.421(3) yes
C6 C7 1.356(4) yes
C6 C12 1.506(4) yes
C7 C8 1.407(4) yes
C8 C9 1.390(3) yes
C9 C10 1.435(3) yes
C11 C12 1.537(3) yes
C13 C14 1.387(3) yes
C13 C18 1.389(3) yes
C14 C15 1.385(3) yes
C15 C16 1.378(3) yes
C16 C17 1.380(3) yes
C17 C18 1.391(3) yes
C19 C20 1.527(4) yes
C19 C21 1.520(3) yes
C22 C23 1.531(3) yes
C22 C24 1.526(3) yes
