Crystal structure of <i>rac</i>-(3a<i>R</i>*,9a<i>S</i>*)-4,4,4-trichloro-1,2,3,3a,4,9a-hexahydro-4λ^5^,9λ^4^-cyclopenta[4,5][1,3]tellurazolo[3,2-<i>a</i>]pyridine
Askerov, Rizvan K.; Lukiyanova, Julia M.; Matsulevich, Zhanna V.; Borisov, Alexander V.; Khrustalev, Victor N.; Acta Crystallographica Section E 71 (2015) o598–o599; doi:10.1107/S2056989015012311

data_2240945
_publ_section_title
;
 Crystal structure of
 <i>rac</i>-(3a<i>R</i>*,9a<i>S</i>*)-4,4,4-trichloro-1,2,3,3a,4,9a-hexahydro-4\l^5^,9\l^4^-cyclopenta[4,5][1,3]tellurazolo[3,2-<i>a</i>]pyridine
;
_journal_coeditor_code           RK2431
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o598
_journal_page_last               o599
_journal_paper_doi               10.1107/S2056989015012311
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H12 Cl3 N Te'
_chemical_formula_moiety         'C10 H12 Cl3 N Te'
_chemical_formula_sum            'C10 H12 Cl3 N Te'
_chemical_formula_weight         380.16
_chemical_name_systematic
<i>rac</i>-(3a<i>R</i>*,9a<i>S</i>*)-4,4,4-Trichloro-1,2,3,3a,4,9a-hexahydro-4\l^5^,9\l^4^-cyclopenta[4,5][1,3]tellurazolo[3,2-<i>a</i>]pyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 94.5460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3279(6)
_cell_length_b                   11.2539(5)
_cell_length_c                   16.2967(7)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.20
_cell_volume                     2619.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.426
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+1.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                6535
_reflns_number_total             7642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2431sup1.cf
_cod_data_source_block           I
_cod_database_code               2240945
_cod_database_fobs_code          2240945
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.674
_shelx_hkl_checksum              72707
_shelx_res_checksum              84743
_shelxl_version_number           2014/6