#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/54/2205402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205402
loop_
_publ_author_name
'Beckmann, Jens'
'Dakternieks, Dainis'
'Duthie, Andrew'
'Mitchell, Cassandra'
_publ_section_title
;
 An orthorhombic polymorph of
 dichlorobis[4-(dimethylamino)phenyl]tellurium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o986
_journal_page_last               o987
_journal_paper_doi               10.1107/S1600536805007336
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H20 Cl2 N2 Te'
_chemical_formula_moiety         'C16 H20 Cl2 N2 Te'
_chemical_formula_sum            'C16 H20 Cl2 N2 Te'
_chemical_formula_weight         438.84
_chemical_name_common
;
dichlorobis[4-(dimethylamino)phenyl]tellurium
;
_chemical_name_systematic
;
dichlorobis[4-(dimethylamino)phenyl]tellurium
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.0504(10)
_cell_length_b                   16.4302(10)
_cell_length_c                   26.5331(16)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.35
_cell_volume                     6997.1(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20865
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0239P)²+11.1642P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                3693
_reflns_number_total             4006
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205402
_cod_database_fobs_code          2205402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.43797(12) 0.05489(12) 0.34772(7) 0.0218(4) Uani d . 1 C
C2 0.35142(12) 0.05306(13) 0.34733(7) 0.0250(4) Uani d . 1 C
H2 0.3223 0.0295 0.3749 0.030 Uiso calc R 1 H
C3 0.30755(12) 0.08505(13) 0.30740(7) 0.0271(4) Uani d . 1 C
H3 0.2484 0.0829 0.3076 0.032 Uiso calc R 1 H
C4 0.34887(12) 0.12088(12) 0.26623(7) 0.0247(4) Uani d . 1 C
C5 0.43671(13) 0.12144(14) 0.26731(8) 0.0299(4) Uani d . 1 C
H5 0.4665 0.1451 0.2401 0.036 Uiso calc R 1 H
C6 0.47998(12) 0.08840(14) 0.30696(8) 0.0285(4) Uani d . 1 C
H6 0.5392 0.0885 0.3065 0.034 Uiso calc R 1 H
C7 0.21700(14) 0.13937(16) 0.22101(9) 0.0404(6) Uani d . 1 C
H7A 0.1966 0.1679 0.1910 0.061 Uiso calc R 1 H
H7B 0.1873 0.1593 0.2508 0.061 Uiso calc R 1 H
H7C 0.2072 0.0808 0.2172 0.061 Uiso calc R 1 H
C8 0.34978(16) 0.18741(16) 0.18404(8) 0.0411(6) Uani d . 1 C
H8A 0.3096 0.2087 0.1596 0.062 Uiso calc R 1 H
H8B 0.3832 0.1445 0.1682 0.062 Uiso calc R 1 H
H8C 0.3865 0.2315 0.1953 0.062 Uiso calc R 1 H
C11 0.60262(11) 0.07586(11) 0.41380(7) 0.0200(4) Uani d . 1 C
C12 0.59264(12) 0.15943(12) 0.40807(7) 0.0225(4) Uani d . 1 C
H12 0.5401 0.1808 0.3982 0.027 Uiso calc R 1 H
C13 0.65868(12) 0.21139(11) 0.41667(7) 0.0224(4) Uani d . 1 C
H13 0.6514 0.2682 0.4118 0.027 Uiso calc R 1 H
C14 0.73714(11) 0.18144(11) 0.43257(7) 0.0191(4) Uani d . 1 C
C15 0.74594(11) 0.09622(12) 0.43729(7) 0.0208(4) Uani d . 1 C
H15 0.7983 0.0740 0.4468 0.025 Uiso calc R 1 H
C16 0.67971(12) 0.04485(11) 0.42836(7) 0.0211(4) Uani d . 1 C
H16 0.6867 -0.0122 0.4322 0.025 Uiso calc R 1 H
C17 0.79121(13) 0.31965(12) 0.43493(8) 0.0283(4) Uani d . 1 C
H17A 0.8425 0.3480 0.4447 0.042 Uiso calc R 1 H
H17B 0.7446 0.3400 0.4552 0.042 Uiso calc R 1 H
H17C 0.7799 0.3295 0.3991 0.042 Uiso calc R 1 H
C18 0.88450(12) 0.20316(13) 0.45431(8) 0.0274(4) Uani d . 1 C
H18A 0.9215 0.2493 0.4613 0.041 Uiso calc R 1 H
H18B 0.9056 0.1728 0.4252 0.041 Uiso calc R 1 H
H18C 0.8826 0.1673 0.4838 0.041 Uiso calc R 1 H
N1 0.30570(11) 0.15430(12) 0.22687(7) 0.0337(4) Uani d . 1 N
N2 0.80105(10) 0.23309(10) 0.44345(6) 0.0230(3) Uani d . 1 N
Cl1 0.42027(3) 0.07847(3) 0.470013(18) 0.02869(11) Uani d . 1 Cl
Cl2 0.58152(3) -0.08430(3) 0.34156(2) 0.03336(12) Uani d . 1 Cl
Te 0.502075(7) -0.003575(7) 0.405921(5) 0.01903(5) Uani d . 1 Te
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'
Cl Cl 0.1484 0.1585 '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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . 119.23(17) no
C6 C1 Te . 121.26(14) no
C2 C1 Te . 119.19(14) no
C3 C2 C1 . 120.59(18) no
C3 C2 H2 . 119.7 no
C1 C2 H2 . 119.7 no
C2 C3 C4 . 121.07(18) no
C2 C3 H3 . 119.5 no
C4 C3 H3 . 119.5 no
N1 C4 C3 . 121.45(18) no
N1 C4 C5 . 121.28(18) no
C3 C4 C5 . 117.27(18) no
C6 C5 C4 . 121.26(19) no
C6 C5 H5 . 119.4 no
C4 C5 H5 . 119.4 no
C5 C6 C1 . 120.55(19) no
C5 C6 H6 . 119.7 no
C1 C6 H6 . 119.7 no
N1 C7 H7A . 109.5 no
N1 C7 H7B . 109.5 no
H7A C7 H7B . 109.5 no
N1 C7 H7C . 109.5 no
H7A C7 H7C . 109.5 no
H7B C7 H7C . 109.5 no
N1 C8 H8A . 109.5 no
N1 C8 H8B . 109.5 no
H8A C8 H8B . 109.5 no
N1 C8 H8C . 109.5 no
H8A C8 H8C . 109.5 no
H8B C8 H8C . 109.5 no
C12 C11 C16 . 119.59(17) no
C12 C11 Te . 121.18(14) no
C16 C11 Te . 119.09(13) no
C13 C12 C11 . 120.29(17) no
C13 C12 H12 . 119.9 no
C11 C12 H12 . 119.9 no
C12 C13 C14 . 121.14(17) no
C12 C13 H13 . 119.4 no
C14 C13 H13 . 119.4 no
N2 C14 C15 . 121.56(17) no
N2 C14 C13 . 121.07(17) no
C15 C14 C13 . 117.36(17) no
C16 C15 C14 . 120.98(17) no
C16 C15 H15 . 119.5 no
C14 C15 H15 . 119.5 no
C15 C16 C11 . 120.59(17) no
C15 C16 H16 . 119.7 no
C11 C16 H16 . 119.7 no
N2 C17 H17A . 109.5 no
N2 C17 H17B . 109.5 no
H17A C17 H17B . 109.5 no
N2 C17 H17C . 109.5 no
H17A C17 H17C . 109.5 no
H17B C17 H17C . 109.5 no
N2 C18 H18A . 109.5 no
N2 C18 H18B . 109.5 no
H18A C18 H18B . 109.5 no
N2 C18 H18C . 109.5 no
H18A C18 H18C . 109.5 no
H18B C18 H18C . 109.5 no
C4 N1 C8 . 120.22(19) no
C4 N1 C7 . 120.67(18) no
C8 N1 C7 . 117.34(17) no
C14 N2 C17 . 119.76(16) no
C14 N2 C18 . 121.62(16) no
C17 N2 C18 . 117.58(16) no
Te Cl1 H17A 4_456 169.6 no
Te Cl2 H3 15 133.9 no
C11 Te C1 . 99.63(7) yes
C11 Te Cl2 . 90.33(5) yes
C1 Te Cl2 . 89.44(5) yes
C11 Te Cl1 . 90.05(5) yes
C1 Te Cl1 . 89.78(5) yes
Cl2 Te Cl1 . 179.19(2) yes
C11 Te Cl1 9_656 81.92(5) yes
C1 Te Cl1 9_656 165.64(5) yes
Cl2 Te Cl1 9_656 104.860(10) yes
Cl1 Te Cl1 9_656 75.910(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.388(3) no
C1 C2 . 1.390(3) no
C1 Te . 2.090(2) yes
C2 C3 . 1.377(3) no
C2 H2 . 0.9500 no
C3 C4 . 1.407(3) no
C3 H3 . 0.9500 no
C4 N1 . 1.368(3) no
C4 C5 . 1.410(3) no
C5 C6 . 1.373(3) no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
C7 N1 . 1.453(3) no
C7 H7A . 0.9800 no
C7 H7B . 0.9800 no
C7 H7C . 0.9800 no
C8 N1 . 1.445(3) no
C8 H8A . 0.9800 no
C8 H8B . 0.9800 no
C8 H8C . 0.9800 no
C11 C12 . 1.391(3) no
C11 C16 . 1.393(3) no
C11 Te . 2.086(2) yes
C12 C13 . 1.380(3) no
C12 H12 . 0.9500 no
C13 C14 . 1.416(3) no
C13 H13 . 0.9500 no
C14 N2 . 1.362(2) no
C14 C15 . 1.413(3) no
C15 C16 . 1.378(3) no
C15 H15 . 0.9500 no
C16 H16 . 0.9500 no
C17 N2 . 1.449(2) no
C17 H17A . 0.9800 no
C17 H17B . 0.9800 no
C17 H17C . 0.9800 no
C18 N2 . 1.456(2) no
C18 H18A . 0.9800 no
C18 H18B . 0.9800 no
C18 H18C . 0.9800 no
Cl1 Te . 2.5364(5) yes
Cl1 H17A 4_456 2.8531 no
Cl2 Te . 2.5103(5) yes
Cl2 H3 15 2.8257 no
Te Cl1 9_656 3.7288(5) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . -0.9(3) no
Te C1 C2 C3 . . -174.55(16) no
C1 C2 C3 C4 . . -0.5(3) no
C2 C3 C4 N1 . . -178.6(2) no
C2 C3 C4 C5 . . 0.9(3) no
N1 C4 C5 C6 . . 179.5(2) no
C3 C4 C5 C6 . . 0.0(3) no
C4 C5 C6 C1 . . -1.3(3) no
C2 C1 C6 C5 . . 1.8(3) no
Te C1 C6 C5 . . 175.32(17) no
C16 C11 C12 C13 . . 0.1(3) no
Te C11 C12 C13 . . 175.75(14) no
C11 C12 C13 C14 . . -1.5(3) no
C12 C13 C14 N2 . . -176.71(18) no
C12 C13 C14 C15 . . 2.5(3) no
N2 C14 C15 C16 . . 177.05(18) no
C13 C14 C15 C16 . . -2.1(3) no
C14 C15 C16 C11 . . 0.8(3) no
C12 C11 C16 C15 . . 0.2(3) no
Te C11 C16 C15 . . -175.50(14) no
C3 C4 N1 C8 . . -177.2(2) no
C5 C4 N1 C8 . . 3.2(3) no
C3 C4 N1 C7 . . -12.8(3) no
C5 C4 N1 C7 . . 167.6(2) no
C15 C14 N2 C17 . . 175.93(18) no
C13 C14 N2 C17 . . -4.9(3) no
C15 C14 N2 C18 . . 7.9(3) no
C13 C14 N2 C18 . . -172.98(17) no
C12 C11 Te C1 . . 36.51(16) no
C16 C11 Te C1 . . -147.83(15) no
C12 C11 Te Cl2 . . 126.01(15) no
C16 C11 Te Cl2 . . -58.34(14) no
C12 C11 Te Cl1 . . -53.27(15) no
C16 C11 Te Cl1 . . 122.38(14) no
C12 C11 Te Cl1 . 9_656 -129.03(15) no
C16 C11 Te Cl1 . 9_656 46.62(14) no
C6 C1 Te C11 . . 41.35(18) no
C2 C1 Te C11 . . -145.13(16) no
C6 C1 Te Cl2 . . -48.89(17) no
C2 C1 Te Cl2 . . 124.63(16) no
C6 C1 Te Cl1 . . 131.36(17) no
C2 C1 Te Cl1 . . -55.12(16) no
C6 C1 Te Cl1 . 9_656 136.41(18) no
C2 C1 Te Cl1 . 9_656 -50.1(3) no
H3 Cl2 Te C11 15 . 9.4 no
H3 Cl2 Te C1 15 . 109.0 no
H3 Cl2 Te Cl1 15 . 126.9 no
H3 Cl2 Te Cl1 15 9_656 -72.4 no
H17A Cl1 Te C11 4_456 . -87.9 no
H17A Cl1 Te C1 4_456 . 172.4 no
H17A Cl1 Te Cl2 4_456 . 154.6 no
H17A Cl1 Te Cl1 4_456 9_656 -6.3 no
