#------------------------------------------------------------------------------
#$Date: 2017-02-20 03:51:35 +0200 (Mon, 20 Feb 2017) $
#$Revision: 192350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/59/2215922.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_2215922
loop_
_publ_author_name
'Chauhan, Ashok K. S.'
Anamika
'Srivastava, Ramesh C.'
'Duthie, Andrew'
_publ_section_title
;
 Bis(1-naphthyl) telluride
;
_journal_coeditor_code           GW2027
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4386
_journal_page_last               o4386
_journal_paper_doi               10.1107/S160053680705091X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H14 Te'
_chemical_formula_moiety         'C20 H14 Te'
_chemical_formula_sum            'C20 H14 Te'
_chemical_formula_weight         381.91
_chemical_name_systematic
;
Bis(1-naphthyl) telluride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0662(6)
_cell_length_b                   8.7390(4)
_cell_length_c                   24.6881(11)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.87
_cell_volume                     3034.8(2)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenberg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11725
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.6755
_exptl_absorpt_correction_T_min  0.4598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+2.317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                3158
_reflns_number_total             3477
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gw2027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'Cg1', 'Cg2', 'Cg3' and 'Cg4' as dummy atoms.

 Antanas Vaitkus,
 2017-02-20

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               2215922
_cod_database_fobs_code          2215922
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, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_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
C C1 0.45233(17) 0.0854(3) 0.42238(10) 0.0245(5) Uani d . 1
C C2 0.40556(19) -0.0337(3) 0.39838(11) 0.0301(5) Uani d . 1
H H2 0.4267 -0.0706 0.3642 0.036 Uiso calc R 1
C C3 0.32599(19) -0.1029(3) 0.42369(11) 0.0330(6) Uani d . 1
H H3 0.2948 -0.1866 0.4068 0.040 Uiso calc R 1
C C4 0.29434(18) -0.0495(3) 0.47212(11) 0.0302(5) Uani d . 1
H H4 0.2401 -0.0950 0.4885 0.036 Uiso calc R 1
C C5 0.31020(18) 0.1264(3) 0.54989(10) 0.0299(5) Uani d . 1
H H5 0.2561 0.0810 0.5664 0.036 Uiso calc R 1
C C6 0.35715(19) 0.2418(3) 0.57576(10) 0.0320(5) Uani d . 1
H H6 0.3361 0.2755 0.6103 0.038 Uiso calc R 1
C C7 0.4367(2) 0.3111(3) 0.55135(11) 0.0320(6) Uani d . 1
H H7 0.4691 0.3914 0.5696 0.038 Uiso calc R 1
C C8 0.46782(18) 0.2640(3) 0.50170(10) 0.0280(5) Uani d . 1
H H8 0.5210 0.3131 0.4856 0.034 Uiso calc R 1
C C9 0.34127(17) 0.0736(3) 0.49871(10) 0.0252(5) Uani d . 1
C C10 0.42193(16) 0.1426(3) 0.47375(10) 0.0231(5) Uani d . 1
C C11 0.50952(17) 0.3739(3) 0.35264(9) 0.0226(4) Uani d . 1
C C12 0.41523(16) 0.4055(3) 0.36146(10) 0.0245(5) Uani d . 1
H H12 0.3783 0.3376 0.3829 0.029 Uiso calc R 1
C C13 0.37230(17) 0.5371(3) 0.33913(10) 0.0273(5) Uani d . 1
H H13 0.3068 0.5567 0.3456 0.033 Uiso calc R 1
C C14 0.42384(17) 0.6364(3) 0.30837(10) 0.0280(5) Uani d . 1
H H14 0.3939 0.7239 0.2932 0.034 Uiso calc R 1
C C15 0.57735(18) 0.7114(3) 0.26683(10) 0.0289(5) Uani d . 1
H H15 0.5487 0.8003 0.2519 0.035 Uiso calc R 1
C C16 0.67125(19) 0.6829(3) 0.25723(10) 0.0310(6) Uani d . 1
H H16 0.7072 0.7512 0.2354 0.037 Uiso calc R 1
C C17 0.71505(18) 0.5523(3) 0.27965(10) 0.0283(5) Uani d . 1
H H17 0.7806 0.5334 0.2731 0.034 Uiso calc R 1
C C18 0.66396(17) 0.4529(3) 0.31069(9) 0.0239(5) Uani d . 1
H H18 0.6947 0.3658 0.3256 0.029 Uiso calc R 1
C C19 0.52199(17) 0.6101(3) 0.29884(9) 0.0238(5) Uani d . 1
C C20 0.56571(16) 0.4768(3) 0.32116(9) 0.0222(5) Uani d . 1
Te Te 0.574114(11) 0.171144(18) 0.382005(6) 0.02580(8) Uani d . 1
. Cg1 0.3736 0.0192 0.4482 0.010 Uiso dum P .
. Cg2 0.3892 0.1932 0.5252 0.010 Uiso dum P .
. Cg3 0.4681 0.5066 0.3303 0.010 Uiso dum P .
. Cg4 0.6192 0.5811 0.2891 0.010 Uiso dum P .
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 120.5(2) ?
C2 C1 Te . . 117.04(19) ?
C10 C1 Te . . 122.39(17) ?
C1 C2 C3 . . 120.9(2) ?
C1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
C4 C3 C2 . . 120.0(2) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C9 . . 120.9(2) ?
C3 C4 H4 . . 119.5 ?
C9 C4 H4 . . 119.5 ?
C6 C5 C9 . . 120.7(2) ?
C6 C5 H5 . . 119.7 ?
C9 C5 H5 . . 119.7 ?
C5 C6 C7 . . 120.2(2) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C8 C7 C6 . . 120.6(2) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C10 . . 121.1(2) ?
C7 C8 H8 . . 119.5 ?
C10 C8 H8 . . 119.5 ?
C5 C9 C4 . . 121.0(2) ?
C5 C9 C10 . . 119.6(2) ?
C4 C9 C10 . . 119.3(2) ?
C8 C10 C9 . . 117.9(2) ?
C8 C10 C1 . . 123.8(2) ?
C9 C10 C1 . . 118.3(2) ?
C12 C11 C20 . . 119.7(2) ?
C12 C11 Te . . 121.88(18) ?
C20 C11 Te . . 118.41(17) ?
C11 C12 C13 . . 121.0(2) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C14 C13 C12 . . 120.6(2) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C19 . . 120.5(2) ?
C13 C14 H14 . . 119.8 ?
C19 C14 H14 . . 119.8 ?
C16 C15 C19 . . 120.9(2) ?
C16 C15 H15 . . 119.5 ?
C19 C15 H15 . . 119.5 ?
C15 C16 C17 . . 120.2(2) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C18 C17 C16 . . 120.4(2) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C20 . . 121.4(2) ?
C17 C18 H18 . . 119.3 ?
C20 C18 H18 . . 119.3 ?
C14 C19 C15 . . 121.7(2) ?
C14 C19 C20 . . 119.2(2) ?
C15 C19 C20 . . 119.2(2) ?
C18 C20 C11 . . 123.0(2) ?
C18 C20 C19 . . 118.0(2) ?
C11 C20 C19 . . 119.1(2) ?
C1 Te C11 . . 96.32(9) yes
H15 Cg3 H7 3_645 5_666 154.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.366(4) ?
C1 C10 1.429(3) ?
C1 Te 2.119(2) yes
C2 C3 1.417(4) ?
C2 H2 0.9500 ?
C3 C4 1.359(4) ?
C3 H3 0.9500 ?
C4 C9 1.423(3) ?
C4 H4 0.9500 ?
C5 C6 1.364(4) ?
C5 C9 1.414(3) ?
C5 H5 0.9500 ?
C6 C7 1.408(4) ?
C6 H6 0.9500 ?
C7 C8 1.365(4) ?
C7 H7 0.9500 ?
C8 C10 1.421(4) ?
C8 H8 0.9500 ?
C9 C10 1.425(3) ?
C11 C12 1.372(3) ?
C11 C20 1.427(3) ?
C11 Te 2.119(2) yes
C12 C13 1.412(3) ?
C12 H12 0.9500 ?
C13 C14 1.362(4) ?
C13 H13 0.9500 ?
C14 C19 1.419(3) ?
C14 H14 0.9500 ?
C15 C16 1.365(4) ?
C15 C19 1.420(3) ?
C15 H15 0.9500 ?
C16 C17 1.410(4) ?
C16 H16 0.9500 ?
C17 C18 1.363(3) ?
C17 H17 0.9500 ?
C18 C20 1.421(3) ?
C18 H18 0.9500 ?
C19 C20 1.428(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cg1 Cg2 3.87520(10) 5_656
Cg2 Te 3.9567(2) 5_656
Cg2 H4 2.7485 8_665
Cg3 H15 2.7238 3_645
Cg3 H7 2.7721 5_666
Cg4 H6 2.8525 5_666
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_publ_flag
C10 C1 C2 C3 0.1(4) ?
Te C1 C2 C3 177.1(2) ?
C1 C2 C3 C4 1.0(4) ?
C2 C3 C4 C9 -1.4(4) ?
C9 C5 C6 C7 0.7(4) ?
C5 C6 C7 C8 0.0(4) ?
C6 C7 C8 C10 -1.0(4) ?
C6 C5 C9 C4 178.3(2) ?
C6 C5 C9 C10 -0.5(4) ?
C3 C4 C9 C5 -178.1(2) ?
C3 C4 C9 C10 0.7(4) ?
C7 C8 C10 C9 1.2(4) ?
C7 C8 C10 C1 -178.4(2) ?
C5 C9 C10 C8 -0.4(3) ?
C4 C9 C10 C8 -179.2(2) ?
C5 C9 C10 C1 179.2(2) ?
C4 C9 C10 C1 0.4(3) ?
C2 C1 C10 C8 178.8(2) ?
Te C1 C10 C8 2.0(3) ?
C2 C1 C10 C9 -0.8(3) ?
Te C1 C10 C9 -177.60(16) ?
C20 C11 C12 C13 1.0(4) ?
Te C11 C12 C13 -176.60(18) ?
C11 C12 C13 C14 -0.2(4) ?
C12 C13 C14 C19 -0.8(4) ?
C19 C15 C16 C17 -0.7(4) ?
C15 C16 C17 C18 0.5(4) ?
C16 C17 C18 C20 0.3(4) ?
C13 C14 C19 C15 179.8(2) ?
C13 C14 C19 C20 1.0(4) ?
C16 C15 C19 C14 -178.8(2) ?
C16 C15 C19 C20 0.0(4) ?
C17 C18 C20 C11 178.8(2) ?
C17 C18 C20 C19 -1.0(3) ?
C12 C11 C20 C18 179.4(2) ?
Te C11 C20 C18 -2.9(3) ?
C12 C11 C20 C19 -0.8(3) ?
Te C11 C20 C19 176.93(16) ?
C14 C19 C20 C18 179.6(2) ?
C15 C19 C20 C18 0.8(3) ?
C14 C19 C20 C11 -0.2(3) ?
C15 C19 C20 C11 -179.0(2) ?
C2 C1 Te C11 105.2(2) yes
C10 C1 Te C11 -77.9(2) yes
C12 C11 Te C1 -2.4(2) yes
C20 C11 Te C1 179.90(17) yes
