1-Butyl-1-chloro-3-methyl-3<i>H</i>-2,1λ^4^-benzoxatellurole: crystal structure and Hirshfeld analysis
Zukerman-Schpector, Julio; Cunha, Rodrigo; Omori, Álvaro T.; Sousa Madureira, Lucas; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 564–568; doi:10.1107/S2056989017003887

data_2242092
_publ_section_title
;
 1-Butyl-1-chloro-3-methyl-3<i>H</i>-2,1\l^4^-benzoxatellurole: crystal
 structure and Hirshfeld analysis
;
_journal_coeditor_code           HG5483
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              564
_journal_page_last               568
_journal_paper_doi               10.1107/S2056989017003887
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H17 Cl O Te'
_chemical_formula_moiety         'C12 H17 Cl O Te'
_chemical_formula_sum            'C12 H17 Cl O Te'
_chemical_formula_weight         340.30
_chemical_name_systematic
;
1-Butyl-1-chloro-3-methyl-3<i>H</i>-2,1\l^4^-benzoxatellurole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.460(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3663(2)
_cell_length_b                   13.0442(4)
_cell_length_c                   12.5363(2)
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1330.53(6)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9220
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.503
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  0.5498
_exptl_absorpt_correction_T_min  0.4810
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>,  1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       slab
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.228
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.821
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1908 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.6419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                4998
_reflns_number_total             5115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5483sup1.cif
_cod_data_source_block           I
_cod_database_code               2242092
_cod_database_fobs_code          2242092
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.609
_shelx_hkl_checksum              79943
_shelx_res_checksum              28189