Crystal structure of di([1,1′:3′,1″-terphenyl]-2′-yl)tellane, C36H26Te
Shibuya, Yuga; Koguchi, Shinichi; Oba, Makoto; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1037–1039; doi:10.1515/ncrs-2022-0367

data_8107286
_publ_section_title
;
 Crystal structure of
 di([1,1&#x2032;:3&#x2032;,1&#x2033;-terphenyl]-2&#x2032;-yl)tellane,
 C36H26Te
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1037
_journal_page_last               1039
_journal_paper_doi               10.1515/ncrs-2022-0367
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C36 H26 Te'
_chemical_formula_sum            'C36 H26 Te'
_chemical_formula_weight         586.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5004(4)
_cell_length_b                   13.5677(3)
_cell_length_c                   14.2006(4)
_cell_measurement_reflns_used    13559
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.1380
_cell_measurement_theta_min      2.7490
_cell_volume                     2601.12(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a [1]'
_computing_data_collection       'CrysAlisPro 1.171.39.20a [1]'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a [1]'
_computing_molecular_graphics    'Olex2 1.5 [4]'
_computing_publication_material  'Olex2 1.5 [4]'
_computing_structure_refinement  'SHELXL 2018/3 [3]'
_computing_structure_solution    'SHELXT 2018/2 [2]'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      0.00  27.00   0.50    0.51    --    3.50  29.00 -30.00   54
  2  \w    -85.00  92.00   0.50    0.51    --    3.50  60.00   0.00  354
  3  \w    -67.00 -37.00   0.50    0.51    --    3.50  60.00-150.00   60
  4  \w    -25.00   0.00   0.50    0.51    --    3.50  60.00-150.00   50
  5  \w    -21.00  10.00   0.50    0.51    --    3.50  60.00  60.00   62
  6  \w    -72.00 -20.00   0.50    0.51    --    3.50  29.00 -30.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288908000
_diffrn_orient_matrix_UB_12      0.0025455000
_diffrn_orient_matrix_UB_13      -0.0416289000
_diffrn_orient_matrix_UB_21      0.0212027000
_diffrn_orient_matrix_UB_22      0.0448987000
_diffrn_orient_matrix_UB_23      0.0158162000
_diffrn_orient_matrix_UB_31      0.0384310000
_diffrn_orient_matrix_UB_32      -0.0266731000
_diffrn_orient_matrix_UB_33      0.0225898000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.381
_diffrn_reflns_theta_min         2.566
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 2398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.044(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.7640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                5622
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0367_suppl.cif
_cod_data_source_block           2
_cod_database_code               8107286
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C32(H32), C27(H27), C36(H36), C4(H4), C19(H19), C35(H35), C30(H30),
 C28(H28), C13(H13), C5(H5), C18(H18), C10(H10), C9(H9), C34(H34), C21(H21),
 C15(H15), C17(H17), C23(H23), C22(H22), C26(H26), C12(H12), C33(H33), C29(H29),
  C11(H11), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.893