#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/87/2018779.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_2018779
loop_
_publ_author_name
'Watkins, Jennifer M.'
'Fronczek, Frank R.'
'Zehnder, Ralph A.'
'Junk, Thomas'
_publ_section_title
;
 1-Chlorofuro[3,2-e][2,1,3]benzoxatellurazole
;
_journal_coeditor_code           EG3105
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              156
_journal_page_last               157
_journal_paper_doi               10.1107/S0108270112050196
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H4 Cl N O2 Te'
_chemical_formula_moiety         'C8 H4 Cl N O2 Te'
_chemical_formula_sum            'C8 H4 Cl N O2 Te'
_chemical_formula_weight         309.17
_chemical_name_systematic
;
1-Chlorofuro[3,2-e][2,1,3]benzoxatellurazole
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 99.731(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9504(15)
_cell_length_b                   8.8490(14)
_cell_length_c                   10.0077(16)
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.5
_cell_volume                     868.5(2)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ 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  0.019
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21379
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         3.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark purple--blue'
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.024
_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)+(0.0190P)²+1.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.053
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                3405
_reflns_number_total             3795
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018779
_cod_database_fobs_code          2018779
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_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
_atom_site_symmetry_multiplicity
Te Te1 0.194204(12) 0.141192(13) 0.517777(12) 0.01443(4) Uani d . 1 1
Cl Cl1 0.02661(5) 0.16185(5) 0.67853(5) 0.01845(8) Uani d . 1 1
O O1 0.33675(15) 0.16734(15) 0.38122(15) 0.0180(3) Uani d . 1 1
O O2 0.32249(14) 0.81368(16) 0.46146(15) 0.0180(2) Uani d . 1 1
N N1 0.37143(16) 0.30684(18) 0.35571(16) 0.0161(3) Uani d . 1 1
C C1 0.22229(18) 0.36919(19) 0.51573(17) 0.0131(3) Uani d . 1 1
C C2 0.31289(17) 0.41136(19) 0.42512(17) 0.0125(3) Uani d . 1 1
C C3 0.34183(17) 0.5671(2) 0.40939(17) 0.0131(3) Uani d . 1 1
C C4 0.28249(18) 0.6700(2) 0.48623(18) 0.0143(3) Uani d . 1 1
C C5 0.19367(18) 0.6319(2) 0.57587(19) 0.0153(3) Uani d . 1 1
H H5 0.1554 0.7074 0.6255 0.018 Uiso calc R 1 1
C C6 0.16359(17) 0.4799(2) 0.58966(18) 0.0145(3) Uani d . 1 1
H H6 0.1033 0.4504 0.6491 0.017 Uiso calc R 1 1
C C7 0.42279(19) 0.6535(2) 0.33147(19) 0.0157(3) Uani d . 1 1
H H7 0.4762 0.6162 0.2685 0.019 Uiso calc R 1 1
C C8 0.40701(19) 0.7999(2) 0.3667(2) 0.0178(3) Uani d . 1 1
H H8 0.4493 0.8830 0.3302 0.021 Uiso calc R 1 1
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'
O O 0.0106 0.0060 '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_publ_flag
C1 Te1 O1 77.28(6) y
C1 Te1 Cl1 92.37(5) y
O1 Te1 Cl1 169.62(4) y
N1 O1 Te1 116.61(11) y
C4 O2 C8 105.87(15) ?
O1 N1 C2 113.14(15) y
C6 C1 C2 120.74(16) ?
C6 C1 Te1 127.75(13) y
C2 C1 Te1 111.50(12) y
N1 C2 C3 119.68(15) ?
N1 C2 C1 121.40(16) ?
C3 C2 C1 118.92(15) ?
C4 C3 C2 117.51(15) ?
C4 C3 C7 106.42(15) ?
C2 C3 C7 136.06(16) ?
O2 C4 C3 110.24(15) ?
O2 C4 C5 125.01(16) ?
C3 C4 C5 124.75(16) ?
C6 C5 C4 117.77(16) ?
C6 C5 H5 121.1 ?
C4 C5 H5 121.1 ?
C5 C6 C1 120.28(16) ?
C5 C6 H6 119.9 ?
C1 C6 H6 119.9 ?
C8 C7 C3 105.49(16) ?
C8 C7 H7 127.3 ?
C3 C7 H7 127.3 ?
C7 C8 O2 111.98(16) ?
C7 C8 H8 124.0 ?
O2 C8 H8 124.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 C1 2.0374(17) y
Te1 O1 2.1421(14) y
Te1 Cl1 2.5119(6) y
O1 N1 1.318(2) y
O2 C4 1.367(2) ?
O2 C8 1.375(2) ?
N1 C2 1.347(2) y
C1 C6 1.413(2) ?
C1 C2 1.432(2) ?
C2 C3 1.422(2) ?
C3 C4 1.387(2) ?
C3 C7 1.433(2) ?
C4 C5 1.403(2) ?
C5 C6 1.389(3) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 C8 1.359(3) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
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
C1 Te1 O1 N1 -2.25(13)
Cl1 Te1 O1 N1 2.3(3)
Te1 O1 N1 C2 2.0(2)
O1 Te1 C1 C6 -178.62(17)
Cl1 Te1 C1 C6 2.20(15)
O1 Te1 C1 C2 1.86(11)
Cl1 Te1 C1 C2 -177.32(11)
O1 N1 C2 C3 179.27(16)
O1 N1 C2 C1 -0.3(2)
C6 C1 C2 N1 178.86(16)
Te1 C1 C2 N1 -1.6(2)
C6 C1 C2 C3 -0.7(2)
Te1 C1 C2 C3 178.85(13)
N1 C2 C3 C4 -178.01(16)
C1 C2 C3 C4 1.6(2)
N1 C2 C3 C7 1.0(3)
C1 C2 C3 C7 -179.47(19)
C8 O2 C4 C3 0.6(2)
C8 O2 C4 C5 -179.12(17)
C2 C3 C4 O2 178.77(15)
C7 C3 C4 O2 -0.5(2)
C2 C3 C4 C5 -1.5(3)
C7 C3 C4 C5 179.22(17)
O2 C4 C5 C6 -179.83(17)
C3 C4 C5 C6 0.5(3)
C4 C5 C6 C1 0.4(3)
C2 C1 C6 C5 -0.3(3)
Te1 C1 C6 C5 -179.80(14)
C4 C3 C7 C8 0.2(2)
C2 C3 C7 C8 -178.9(2)
C3 C7 C8 O2 0.2(2)
C4 O2 C8 C7 -0.5(2)
