Tritellurasumanene: ultrasound assisted one-pot synthesis and extended valence adducts with bromine.
Wang, Shitao; Li, Xuexiang; Hou, Xueqing; Sun, Yantao; Shao, Xiangfeng; Chemical communications (Cambridge, England) 52 (2016) 14486–14489; doi:10.1039/c6cc08170c

data_7125285
_publ_section_title
;
 Tritellurasumanene: ultrasound assisted one-pot synthesis and extended
 valence adducts with bromine.
;
_journal_issue                   100
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14486
_journal_page_last               14489
_journal_paper_doi               10.1039/c6cc08170c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C30 H30 O6 Te3'
_chemical_formula_sum            'C30 H30 O6 Te3'
_chemical_formula_weight         869.34
_chemical_melting_point          410
_chemical_name_common            2-3Te
_chemical_name_systematic
;
2-3Te
;
_chemical_properties_physical    ', Oxygen-sensitive'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-08 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.681(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5616(4)
_cell_length_b                   24.9422(5)
_cell_length_c                   15.8574(5)
_cell_measurement_reflns_used    8036
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.543
_cell_measurement_theta_min      3.112
_cell_volume                     5954.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    Ortep3w
_computing_publication_material  Ortep3w
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31009
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3312
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13674
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+37.4632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                8155
_reflns_number_total             13674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc08170c2.cif
_cod_data_source_block           2-3Te
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7125285