1-Chlorofuro[3,2-<i>e</i>][2,1,3]benzoxatellurazole
Watkins, Jennifer M.; Fronczek, Frank R.; Zehnder, Ralph A.; Junk, Thomas; Acta Crystallographica Section C 69 (2013) 156–157; doi:10.1107/S0108270112050196

data_2018779
_publ_section_title
;
 1-Chlorofuro[3,2-<i>e</i>][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-<i>e</i>][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  <i>et al.</i>, 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       '\w and \f 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0190P)^2^+1.1492P] where P=(Fo^2^+2Fc^2^)/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>2\s(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