#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/41/4304134.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_4304134
loop_
_publ_author_name
'James E. McDonough'
'Arjun Mendiratta'
'John J. Curley'
'George C. Fortman'
'Serena Fantasia'
'Christopher C. Cummins'
'Elena V. Rybak-Akimova'
'Steven P. Nolan'
'Carl D. Hoff'
_publ_section_title
;
Thermodynamic, Kinetic, and Computational Study of Heavier Chalcogen (S,
Se, and Te) Terminal Multiple Bonds to Molybdenum, Carbon, and Phosphorus
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2133
_journal_page_last               2141
_journal_paper_doi               10.1021/ic701611p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C18 H33 P Te'
_chemical_formula_weight         408.01
_chemical_name_common            Cy3PTe
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.579(2)
_cell_angle_beta                 100.226(2)
_cell_angle_gamma                93.186(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5321(5)
_cell_length_b                   11.0005(7)
_cell_length_c                   11.6752(9)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.848
_cell_measurement_theta_min      4.591
_cell_volume                     920.60(11)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18864
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.8489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+1.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                4303
_reflns_number_total             4558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701611p-file002.cif
_cod_data_source_block           04222
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4304134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.21479(2) 0.737677(17) 0.941451(17) 0.01952(7) Uani 1 1 d . . .
P1 P -0.09774(9) 0.71151(6) 0.85522(6) 0.01241(13) Uani 1 1 d . . .
C11 C -0.1700(4) 0.5503(2) 0.7624(2) 0.0147(5) Uani 1 1 d . . .
H11 H -0.1668 0.4962 0.8205 0.018 Uiso 1 1 calc R . .
C12 C -0.0402(4) 0.4980(3) 0.6799(3) 0.0189(5) Uani 1 1 d . . .
H12A H -0.0417 0.5452 0.6173 0.023 Uiso 1 1 calc R . .
H12B H 0.0849 0.5088 0.7274 0.023 Uiso 1 1 calc R . .
C13 C -0.0965(4) 0.3589(3) 0.6207(3) 0.0212(6) Uani 1 1 d . . .
H13A H -0.0130 0.3268 0.5666 0.025 Uiso 1 1 calc R . .
H13B H -0.0871 0.3113 0.6833 0.025 Uiso 1 1 calc R . .
C14 C -0.2894(4) 0.3380(3) 0.5492(3) 0.0224(6) Uani 1 1 d . . .
H14A H -0.3239 0.2469 0.5140 0.027 Uiso 1 1 calc R . .
H14B H -0.2972 0.3802 0.4826 0.027 Uiso 1 1 calc R . .
C15 C -0.4196(4) 0.3903(3) 0.6301(3) 0.0227(6) Uani 1 1 d . . .
H15A H -0.4198 0.3424 0.6921 0.027 Uiso 1 1 calc R . .
H15B H -0.5439 0.3794 0.5816 0.027 Uiso 1 1 calc R . .
C16 C -0.3658(4) 0.5301(3) 0.6917(2) 0.0183(5) Uani 1 1 d . . .
H16A H -0.3773 0.5794 0.6304 0.022 Uiso 1 1 calc R . .
H16B H -0.4487 0.5601 0.7470 0.022 Uiso 1 1 calc R . .
C21 C -0.1499(3) 0.8303(2) 0.7697(2) 0.0139(5) Uani 1 1 d . . .
H21 H -0.0826 0.9110 0.8217 0.017 Uiso 1 1 calc R . .
C22 C -0.3487(4) 0.8574(3) 0.7423(2) 0.0164(5) Uani 1 1 d . . .
H22A H -0.4224 0.7821 0.6873 0.020 Uiso 1 1 calc R . .
H22B H -0.3962 0.8770 0.8177 0.020 Uiso 1 1 calc R . .
C23 C -0.3637(4) 0.9686(3) 0.6844(2) 0.0193(5) Uani 1 1 d . . .
H23A H -0.4930 0.9824 0.6636 0.023 Uiso 1 1 calc R . .
H23B H -0.2998 1.0454 0.7429 0.023 Uiso 1 1 calc R . .
C24 C -0.2829(4) 0.9462(3) 0.5714(2) 0.0199(5) Uani 1 1 d . . .
H24A H -0.3561 0.8757 0.5091 0.024 Uiso 1 1 calc R . .
H24B H -0.2873 1.0223 0.5399 0.024 Uiso 1 1 calc R . .
C25 C -0.0877(4) 0.9157(3) 0.5970(3) 0.0191(5) Uani 1 1 d . . .
H25A H -0.0114 0.9903 0.6514 0.023 Uiso 1 1 calc R . .
H25B H -0.0421 0.8954 0.5209 0.023 Uiso 1 1 calc R . .
C26 C -0.0720(4) 0.8050(3) 0.6544(2) 0.0172(5) Uani 1 1 d . . .
H26A H 0.0571 0.7901 0.6737 0.021 Uiso 1 1 calc R . .
H26B H -0.1384 0.7284 0.5969 0.021 Uiso 1 1 calc R . .
C31 C -0.2377(3) 0.7376(2) 0.9702(2) 0.0135(5) Uani 1 1 d . . .
H31 H -0.3673 0.7295 0.9282 0.016 Uiso 1 1 calc R . .
C32 C -0.2196(4) 0.6406(2) 1.0456(2) 0.0163(5) Uani 1 1 d . . .
H32A H -0.2579 0.5553 0.9926 0.020 Uiso 1 1 calc R . .
H32B H -0.0911 0.6432 1.0846 0.020 Uiso 1 1 calc R . .
C33 C -0.3357(4) 0.6666(3) 1.1417(2) 0.0180(5) Uani 1 1 d . . .
H33A H -0.3149 0.6060 1.1923 0.022 Uiso 1 1 calc R . .
H33B H -0.4654 0.6536 1.1023 0.022 Uiso 1 1 calc R . .
C34 C -0.2922(4) 0.8005(3) 1.2216(2) 0.0180(5) Uani 1 1 d . . .
H34A H -0.3764 0.8155 1.2785 0.022 Uiso 1 1 calc R . .
H34B H -0.1672 0.8105 1.2690 0.022 Uiso 1 1 calc R . .
C35 C -0.3096(4) 0.8971(2) 1.1462(2) 0.0171(5) Uani 1 1 d . . .
H35A H -0.4378 0.8938 1.1063 0.021 Uiso 1 1 calc R . .
H35B H -0.2726 0.9824 1.1993 0.021 Uiso 1 1 calc R . .
C36 C -0.1916(4) 0.8717(2) 1.0514(2) 0.0157(5) Uani 1 1 d . . .
H36A H -0.0624 0.8832 1.0916 0.019 Uiso 1 1 calc R . .
H36B H -0.2100 0.9330 1.0015 0.019 Uiso 1 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'
Te Te -0.5308 1.6751 '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
C31 P1 C21 105.59(12) . . ?
C31 P1 C11 105.93(12) . . ?
C21 P1 C11 112.10(12) . . ?
C31 P1 Te1 111.71(9) . . ?
C21 P1 Te1 109.78(9) . . ?
C11 P1 Te1 111.55(9) . . ?
C12 C11 C16 110.6(2) . . ?
C12 C11 P1 114.19(18) . . ?
C16 C11 P1 114.58(18) . . ?
C13 C12 C11 110.2(2) . . ?
C14 C13 C12 111.3(2) . . ?
C13 C14 C15 110.2(2) . . ?
C14 C15 C16 111.5(2) . . ?
C11 C16 C15 110.3(2) . . ?
C22 C21 C26 110.2(2) . . ?
C22 C21 P1 117.21(18) . . ?
C26 C21 P1 111.98(17) . . ?
C23 C22 C21 110.1(2) . . ?
C24 C23 C22 111.8(2) . . ?
C25 C24 C23 111.3(2) . . ?
C24 C25 C26 111.3(2) . . ?
C25 C26 C21 110.9(2) . . ?
C32 C31 C36 110.5(2) . . ?
C32 C31 P1 112.59(17) . . ?
C36 C31 P1 110.29(17) . . ?
C33 C32 C31 111.1(2) . . ?
C32 C33 C34 112.0(2) . . ?
C35 C34 C33 111.0(2) . . ?
C36 C35 C34 111.1(2) . . ?
C35 C36 C31 111.4(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
Te1 P1 2.3632(7) . ?
P1 C31 1.831(3) . ?
P1 C21 1.841(3) . ?
P1 C11 1.843(3) . ?
C11 C12 1.533(4) . ?
C11 C16 1.533(4) . ?
C12 C13 1.525(4) . ?
C13 C14 1.517(4) . ?
C14 C15 1.524(4) . ?
C15 C16 1.534(4) . ?
C21 C22 1.535(4) . ?
C21 C26 1.535(4) . ?
C22 C23 1.531(4) . ?
C23 C24 1.523(4) . ?
C24 C25 1.520(4) . ?
C25 C26 1.523(4) . ?
C31 C32 1.532(3) . ?
C31 C36 1.538(3) . ?
C32 C33 1.526(4) . ?
C33 C34 1.530(4) . ?
C34 C35 1.528(4) . ?
C35 C36 1.524(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 13286098
