#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008947.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_7008947
loop_
_publ_author_name
'Birdsall, David J.'
'Novosad, Josef'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Synthesis and crystal structures of tellurium complexes containing
 imidophosphinate ligands
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              435
_journal_paper_doi               10.1039/a907336a
_journal_year                    2000
_chemical_compound_source        -
_chemical_formula_analytical     'C24 H56 N2 P4 S4 Te'
_chemical_formula_moiety         'C24 H56 N2 P4 S4 Te'
_chemical_formula_structural     'C24 H56 N2 P4 S4 Te'
_chemical_formula_sum            'C24 H56 N2 P4 S4 Te'
_chemical_formula_weight         752.43
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4727(2)
_cell_length_b                   14.5022(3)
_cell_length_c                   11.9760(2)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     1790.44(6)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7664
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.852155
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.528
_refine_ls_goodness_of_fit_obs   0.523
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.528
_refine_ls_restrained_S_obs      0.523
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_obs          0.0196
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+3.2531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0594
_refine_ls_wR_factor_obs         0.0559
_reflns_number_observed          2332
_reflns_number_total             2572
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907336a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+3.2531P] 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^)+(0.0729P)^2^+3.2531P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Te1 Te 0.0000 0.0000 0.0000 0.03767(11) Uani 1 d S .
S1 S 0.00821(6) 0.15620(4) 0.12341(5) 0.0463(2) Uani 1 d . .
P1 P 0.12528(5) 0.11626(4) 0.26946(4) 0.0350(2) Uani 1 d . .
N1 N 0.2433(2) 0.04986(13) 0.26146(15) 0.0412(4) Uani 1 d . .
C1 C 0.0250(2) 0.0628(2) 0.3625(2) 0.0451(5) Uani 1 d . .
H1A H 0.0830(2) 0.0450(2) 0.4326(2) 0.054 Uiso 1 calc R .
C2 C -0.0751(3) 0.1291(2) 0.3953(3) 0.0689(8) Uani 1 d . .
H2A H -0.0322(3) 0.1834(2) 0.4289(3) 0.103 Uiso 1 calc R .
H2B H -0.1202(3) 0.0997(2) 0.4488(3) 0.103 Uiso 1 calc R .
H2C H -0.1361(3) 0.1459(2) 0.3288(3) 0.103 Uiso 1 calc R .
C3 C -0.0406(3) -0.0249(2) 0.3106(2) 0.0622(7) Uani 1 d . .
H3A H 0.0239(3) -0.0663(2) 0.2917(2) 0.093 Uiso 1 calc R .
H3B H -0.1011(3) -0.0097(2) 0.2432(2) 0.093 Uiso 1 calc R .
H3C H -0.0858(3) -0.0540(2) 0.3642(2) 0.093 Uiso 1 calc R .
C4 C 0.1890(2) 0.2223(2) 0.3424(2) 0.0468(6) Uani 1 d . .
H4A H 0.1150(2) 0.2585(2) 0.3577(2) 0.056 Uiso 1 calc R .
C5 C 0.2739(4) 0.1998(2) 0.4557(2) 0.0800(10) Uani 1 d . .
H5A H 0.2252(4) 0.1636(2) 0.5007(2) 0.120 Uiso 1 calc R .
H5B H 0.3015(4) 0.2560(2) 0.4950(2) 0.120 Uiso 1 calc R .
H5C H 0.3485(4) 0.1656(2) 0.4430(2) 0.120 Uiso 1 calc R .
C6 C 0.2618(3) 0.2804(2) 0.2695(2) 0.0626(7) Uani 1 d . .
H6A H 0.2059(3) 0.2945(2) 0.1991(2) 0.094 Uiso 1 calc R .
H6B H 0.3362(3) 0.2470(2) 0.2547(2) 0.094 Uiso 1 calc R .
H6C H 0.2897(3) 0.3367(2) 0.3086(2) 0.094 Uiso 1 calc R .
S2 S 0.25491(6) 0.02098(5) 0.00728(5) 0.0455(2) Uani 1 d . .
P2 P 0.30871(6) -0.00872(4) 0.17517(5) 0.0340(2) Uani 1 d . .
C7 C 0.2750(2) -0.1316(2) 0.1929(2) 0.0442(5) Uani 1 d . .
H7A H 0.1820(2) -0.1391(2) 0.1640(2) 0.053 Uiso 1 calc R .
C8 C 0.3432(3) -0.1939(2) 0.1188(3) 0.0634(7) Uani 1 d . .
H8A H 0.3273(3) -0.1714(2) 0.0423(3) 0.095 Uiso 1 calc R .
H8B H 0.3103(3) -0.2556(2) 0.1204(3) 0.095 Uiso 1 calc R .
H8C H 0.4348(3) -0.1938(2) 0.1473(3) 0.095 Uiso 1 calc R .
C9 C 0.2950(3) -0.1637(2) 0.3165(3) 0.0723(8) Uani 1 d . .
H9A H 0.2498(3) -0.1230(2) 0.3593(3) 0.108 Uiso 1 calc R .
H9B H 0.3859(3) -0.1630(2) 0.3479(3) 0.108 Uiso 1 calc R .
H9C H 0.2620(3) -0.2252(2) 0.3198(3) 0.108 Uiso 1 calc R .
C10 C 0.4850(2) 0.0083(2) 0.2061(2) 0.0480(6) Uani 1 d . .
H10A H 0.5237(2) -0.0381(2) 0.1627(2) 0.058 Uiso 1 calc R .
C11 C 0.5232(3) 0.1021(2) 0.1669(3) 0.0688(8) Uani 1 d . .
H11A H 0.4882(3) 0.1096(2) 0.0878(3) 0.103 Uiso 1 calc R .
H11B H 0.6160(3) 0.1066(2) 0.1783(3) 0.103 Uiso 1 calc R .
H11C H 0.4894(3) 0.1494(2) 0.2097(3) 0.103 Uiso 1 calc R .
C12 C 0.5416(4) -0.0066(3) 0.3302(3) 0.1016(15) Uani 1 d . .
H12A H 0.5175(4) -0.0666(3) 0.3533(3) 0.152 Uiso 1 calc R .
H12B H 0.5088(4) 0.0396(3) 0.3752(3) 0.152 Uiso 1 calc R .
H12C H 0.6345(4) -0.0022(3) 0.3409(3) 0.152 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
S2 Te1 S2 180.0 3 . ?
S2 Te1 S1 87.21(2) 3 3 ?
S2 Te1 S1 92.79(2) . 3 ?
S2 Te1 S1 92.79(2) 3 . ?
S2 Te1 S1 87.21(2) . . ?
S1 Te1 S1 180.0 3 . ?
P1 S1 Te1 100.84(3) . . ?
N1 P1 C1 108.47(10) . . ?
N1 P1 C4 108.44(11) . . ?
C1 P1 C4 105.33(11) . . ?
N1 P1 S1 118.66(7) . . ?
C1 P1 S1 108.66(8) . . ?
C4 P1 S1 106.49(8) . . ?
P2 N1 P1 142.93(12) . . ?
C2 C1 C3 110.5(2) . . ?
C2 C1 P1 112.6(2) . . ?
C3 C1 P1 111.7(2) . . ?
C6 C4 C5 111.0(2) . . ?
C6 C4 P1 111.7(2) . . ?
C5 C4 P1 110.6(2) . . ?
P2 S2 Te1 96.27(3) . . ?
N1 P2 C7 109.33(10) . . ?
N1 P2 C10 109.35(11) . . ?
C7 P2 C10 108.34(11) . . ?
N1 P2 S2 117.04(7) . . ?
C7 P2 S2 107.09(8) . . ?
C10 P2 S2 105.35(10) . . ?
C8 C7 C9 112.5(2) . . ?
C8 C7 P2 112.8(2) . . ?
C9 C7 P2 114.2(2) . . ?
C11 C10 C12 110.7(3) . . ?
C11 C10 P2 111.7(2) . . ?
C12 C10 P2 112.6(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 S2 2.6730(6) 3 ?
Te1 S2 2.6730(6) . ?
Te1 S1 2.6978(6) 3 ?
Te1 S1 2.6978(6) . ?
S1 P1 2.0354(8) . ?
P1 N1 1.583(2) . ?
P1 C1 1.833(2) . ?
P1 C4 1.835(2) . ?
N1 P2 1.584(2) . ?
C1 C2 1.523(4) . ?
C1 C3 1.525(4) . ?
C4 C6 1.513(3) . ?
C4 C5 1.522(4) . ?
S2 P2 2.0363(8) . ?
P2 C7 1.837(2) . ?
P2 C10 1.835(3) . ?
C7 C8 1.528(3) . ?
C7 C9 1.531(4) . ?
C10 C11 1.515(4) . ?
C10 C12 1.516(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Te1 S1 P1 116.22(3) 3 . . . ?
S2 Te1 S1 P1 -63.78(3) . . . . ?
S1 Te1 S1 P1 -94.8(65) 3 . . . ?
Te1 S1 P1 N1 37.44(9) . . . . ?
Te1 S1 P1 C1 -87.01(8) . . . . ?
Te1 S1 P1 C4 159.98(8) . . . . ?
C1 P1 N1 P2 119.0(2) . . . . ?
C4 P1 N1 P2 -127.1(2) . . . . ?
S1 P1 N1 P2 -5.5(3) . . . . ?
N1 P1 C1 C2 168.3(2) . . . . ?
C4 P1 C1 C2 52.4(2) . . . . ?
S1 P1 C1 C2 -61.4(2) . . . . ?
N1 P1 C1 C3 -66.7(2) . . . . ?
C4 P1 C1 C3 177.4(2) . . . . ?
S1 P1 C1 C3 63.6(2) . . . . ?
N1 P1 C4 C6 70.7(2) . . . . ?
C1 P1 C4 C6 -173.4(2) . . . . ?
S1 P1 C4 C6 -58.1(2) . . . . ?
N1 P1 C4 C5 -53.6(2) . . . . ?
C1 P1 C4 C5 62.4(2) . . . . ?
S1 P1 C4 C5 177.7(2) . . . . ?
S2 Te1 S2 P2 95.4(3) 3 . . . ?
S1 Te1 S2 P2 -109.69(3) 3 . . . ?
S1 Te1 S2 P2 70.31(3) . . . . ?
P1 N1 P2 C7 -105.4(2) . . . . ?
P1 N1 P2 C10 136.1(2) . . . . ?
P1 N1 P2 S2 16.5(2) . . . . ?
Te1 S2 P2 N1 -54.71(9) . . . . ?
Te1 S2 P2 C7 68.37(8) . . . . ?
Te1 S2 P2 C10 -176.44(8) . . . . ?
N1 P2 C7 C8 -175.7(2) . . . . ?
C10 P2 C7 C8 -56.6(2) . . . . ?
S2 P2 C7 C8 56.6(2) . . . . ?
N1 P2 C7 C9 -45.6(2) . . . . ?
C10 P2 C7 C9 73.5(2) . . . . ?
S2 P2 C7 C9 -173.3(2) . . . . ?
N1 P2 C10 C11 -74.6(2) . . . . ?
C7 P2 C10 C11 166.4(2) . . . . ?
S2 P2 C10 C11 52.0(2) . . . . ?
N1 P2 C10 C12 50.7(2) . . . . ?
C7 P2 C10 C12 -68.4(2) . . . . ?
S2 P2 C10 C12 177.3(2) . . . . ?
