1-[(<i>Z</i>)-2-Butyltellanyl-1-chloroethenyl]cyclohex-1-ene
Zukerman-Schpector, Julio; Caracelli, Ignez; Guadagnin, Rafael Carlos; Stefani, Hélio A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o854–o855; doi:10.1107/S1600536812007490

data_2234070
_publ_section_title
;
 1-[(<i>Z</i>)-2-Butyltellanyl-1-chloroethenyl]cyclohex-1-ene
;
_journal_coeditor_code           ZL2453
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o854
_journal_page_last               o855
_journal_paper_doi               10.1107/S1600536812007490
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H19 Cl Te'
_chemical_formula_moiety         'C12 H19 Cl Te'
_chemical_formula_sum            'C12 H19 Cl Te'
_chemical_formula_weight         326.32
_chemical_name_systematic
;
1-[(<i>Z</i>)-2-Butyltellanyl-1-chloroethenyl]cyclohex-1-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.499(15)
_cell_angle_beta                 105.060(14)
_cell_angle_gamma                111.832(13)
_cell_formula_units_Z            2
_cell_length_a                   7.666(3)
_cell_length_b                   7.687(3)
_cell_length_c                   12.266(4)
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      1.72
_cell_volume                     632.8(4)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'MarvinSketch (ChemAxon, 2010) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device
;
Rigaku Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       '\w 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3588
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.948
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.4833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2406
_reflns_number_total             2421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2453.cif
_cod_data_source_block           I
_cod_database_code               2234070
_cod_database_fobs_code          2234070