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_7125287
_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 H36 Br6 O9 Te3'
_chemical_formula_sum            'C30 H36 Br6 O9 Te3'
_chemical_formula_weight         1402.85
_chemical_melting_point_gt       573
_chemical_name_common            2-3TeBr6
_chemical_properties_physical
', Heat-sensitive,decompse under high pressure'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -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                86.12(3)
_cell_angle_beta                 86.29(3)
_cell_angle_gamma                71.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.889(2)
_cell_length_b                   10.890(2)
_cell_length_c                   18.299(4)
_cell_measurement_reflns_used    2698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.595
_cell_measurement_theta_min      3.862
_cell_volume                     2047.2(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    Ortep3w
_computing_publication_material  Ortep3W
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7674
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    8.025
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_preparation       ', photosynthesis'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.427
_refine_diff_density_min         -5.583
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     1698
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+267.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                5123
_reflns_number_total             6147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc08170c2.cif
_cod_data_source_block           2-3TeBr6
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

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_cell_volume        2047.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125287