#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003577.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_7003577
loop_
_publ_author_name
'Robertson, Stuart D.'
'Chivers, Tristram'
_publ_section_title
;
 Synthesis, NMR characterisation and X-ray structures of mixed
 chalcogenido PNP ligands containing tellurium: crystal structures of
 SeiPr2PNP(H)iPr2 and [NaN(EPiPr2)2]∞ (E = Se, Te)
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1765
_journal_page_last               1772
_journal_paper_doi               10.1039/b717287g
_journal_year                    2008
_chemical_formula_moiety         'C12 H28 N Na P2 Te2'
_chemical_formula_sum            'C12 H28 N Na P2 Te2'
_chemical_formula_weight         526.48
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.58(3)
_cell_angle_beta                 102.01(3)
_cell_angle_gamma                106.27(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0496(16)
_cell_length_b                   10.349(2)
_cell_length_c                   12.897(3)
_cell_measurement_temperature    173(2)
_cell_volume                     958.4(5)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω 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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18304
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+1.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2990
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717287g.txt
_cod_data_source_block           5Na
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7003577
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 -0.87588(3) 0.98525(2) 0.180470(19) 0.03263(9) Uani 1 1 d . . .
Te2 Te -0.45085(3) 1.23635(2) 0.026829(18) 0.03015(9) Uani 1 1 d . . .
Na1 Na -0.2145(2) 1.04247(16) 0.04749(13) 0.0423(4) Uani 1 1 d . . .
P1 P -0.62663(11) 1.18259(8) 0.31713(7) 0.02144(17) Uani 1 1 d . . .
C1 C -0.4592(4) 1.1059(3) 0.3711(3) 0.0259(7) Uani 1 1 d . . .
H1A H -0.5251 1.0212 0.3898 0.031 Uiso 1 1 calc R . .
C2 C -0.3727(5) 1.0553(4) 0.2817(3) 0.0348(8) Uani 1 1 d . . .
H2A H -0.2878 1.0115 0.3110 0.052 Uiso 1 1 calc R . .
H2B H -0.3075 1.1363 0.2614 0.052 Uiso 1 1 calc R . .
H2C H -0.4673 0.9856 0.2156 0.052 Uiso 1 1 calc R . .
C3 C -0.3145(5) 1.2095(4) 0.4777(3) 0.0330(8) Uani 1 1 d . . .
H3A H -0.2167 1.1722 0.4959 0.050 Uiso 1 1 calc R . .
H3B H -0.3685 1.2213 0.5392 0.050 Uiso 1 1 calc R . .
H3C H -0.2657 1.3013 0.4662 0.050 Uiso 1 1 calc R . .
C4 C -0.8421(5) 1.3164(4) 0.4057(3) 0.0357(8) Uani 1 1 d . . .
H4A H -0.8768 1.3548 0.4716 0.053 Uiso 1 1 calc R . .
H4B H -0.9496 1.2460 0.3477 0.053 Uiso 1 1 calc R . .
H4C H -0.7888 1.3934 0.3776 0.053 Uiso 1 1 calc R . .
C5 C -0.7041(4) 1.2466(3) 0.4373(3) 0.0262(7) Uani 1 1 d . . .
H5A H -0.5966 1.3216 0.4960 0.031 Uiso 1 1 calc R . .
C6 C -0.7773(5) 1.1310(4) 0.4889(3) 0.0370(8) Uani 1 1 d . . .
H6A H -0.8092 1.1726 0.5550 0.055 Uiso 1 1 calc R . .
H6B H -0.6843 1.0903 0.5103 0.055 Uiso 1 1 calc R . .
H6C H -0.8851 1.0565 0.4341 0.055 Uiso 1 1 calc R . .
N1 N -0.5310(3) 1.3208(3) 0.2886(2) 0.0245(6) Uani 1 1 d . . .
P2 P -0.48310(10) 1.38332(8) 0.19207(7) 0.02073(17) Uani 1 1 d . . .
C7 C -0.2103(5) 1.6208(4) 0.1883(3) 0.0410(9) Uani 1 1 d . . .
H7A H -0.0959 1.6981 0.2308 0.062 Uiso 1 1 calc R . .
H7B H -0.3039 1.6603 0.1651 0.062 Uiso 1 1 calc R . .
H7C H -0.1944 1.5620 0.1222 0.062 Uiso 1 1 calc R . .
C8 C -0.2676(4) 1.5306(3) 0.2612(3) 0.0266(7) Uani 1 1 d . . .
H8A H -0.2845 1.5938 0.3268 0.032 Uiso 1 1 calc R . .
C9 C -0.1177(5) 1.4779(4) 0.3067(3) 0.0347(8) Uani 1 1 d . . .
H9A H -0.0068 1.5590 0.3486 0.052 Uiso 1 1 calc R . .
H9B H -0.0953 1.4168 0.2446 0.052 Uiso 1 1 calc R . .
H9C H -0.1547 1.4240 0.3562 0.052 Uiso 1 1 calc R . .
C10 C -0.8360(5) 1.3559(4) 0.0907(3) 0.0333(8) Uani 1 1 d . . .
H10A H -0.9200 1.4009 0.0624 0.050 Uiso 1 1 calc R . .
H10B H -0.8747 1.3161 0.1472 0.050 Uiso 1 1 calc R . .
H10C H -0.8355 1.2799 0.0290 0.050 Uiso 1 1 calc R . .
C11 C -0.6461(4) 1.4658(3) 0.1427(3) 0.0250(7) Uani 1 1 d . . .
H11A H -0.6101 1.5027 0.0827 0.030 Uiso 1 1 calc R . .
C12 C -0.6434(5) 1.5916(4) 0.2344(3) 0.0337(8) Uani 1 1 d . . .
H12A H -0.7330 1.6310 0.2042 0.051 Uiso 1 1 calc R . .
H12B H -0.5227 1.6646 0.2614 0.051 Uiso 1 1 calc R . .
H12C H -0.6728 1.5598 0.2963 0.051 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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
P1 Te1 Na1 105.85(5) . 2_475 ?
P1 Te1 Na1 119.22(4) . 1_455 ?
Na1 Te1 Na1 81.76(5) 2_475 1_455 ?
P2 Te2 Na1 104.28(5) . 2_475 ?
P2 Te2 Na1 120.44(4) . . ?
Na1 Te2 Na1 85.97(4) 2_475 . ?
Te2 Na1 Te1 98.80(5) 2_475 2_475 ?
Te2 Na1 Te2 94.03(4) 2_475 . ?
Te1 Na1 Te2 98.70(5) 2_475 . ?
Te2 Na1 Te1 107.44(5) 2_475 1_655 ?
Te1 Na1 Te1 98.24(5) 2_475 1_655 ?
Te2 Na1 Te1 150.13(5) . 1_655 ?
N1 P1 C5 104.99(15) . . ?
N1 P1 C1 110.66(15) . . ?
C5 P1 C1 104.36(15) . . ?
N1 P1 Te1 121.90(11) . . ?
C5 P1 Te1 108.11(11) . . ?
C1 P1 Te1 105.53(11) . . ?
C3 C1 C2 110.9(3) . . ?
C3 C1 P1 112.0(2) . . ?
C2 C1 P1 110.7(2) . . ?
C4 C5 C6 111.5(3) . . ?
C4 C5 P1 110.4(2) . . ?
C6 C5 P1 113.2(2) . . ?
P1 N1 P2 145.37(19) . . ?
N1 P2 C8 104.89(15) . . ?
N1 P2 C11 110.73(15) . . ?
C8 P2 C11 105.01(15) . . ?
N1 P2 Te2 121.22(10) . . ?
C8 P2 Te2 107.54(11) . . ?
C11 P2 Te2 106.32(11) . . ?
C7 C8 C9 110.7(3) . . ?
C7 C8 P2 113.8(2) . . ?
C9 C8 P2 111.0(2) . . ?
C10 C11 C12 111.2(3) . . ?
C10 C11 P2 110.6(2) . . ?
C12 C11 P2 112.7(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 2.4176(16) . ?
Te1 Na1 3.1411(17) 2_475 ?
Te1 Na1 3.1870(17) 1_455 ?
Te2 P2 2.4191(11) . ?
Te2 Na1 3.126(2) 2_475 ?
Te2 Na1 3.1458(17) . ?
Na1 Na1 4.142(3) 2_575 ?
P1 N1 1.589(3) . ?
P1 C5 1.839(3) . ?
P1 C1 1.844(3) . ?
C1 C3 1.529(5) . ?
C1 C2 1.531(5) . ?
C4 C5 1.524(5) . ?
C5 C6 1.537(5) . ?
N1 P2 1.598(3) . ?
P2 C8 1.834(3) . ?
P2 C11 1.841(3) . ?
C7 C8 1.522(5) . ?
C8 C9 1.524(5) . ?
C10 C11 1.524(5) . ?
C11 C12 1.531(4) . ?
