Thermochromism of bromotellurates(iv): experimental insights
Shayapov, Vladimir R.; Usoltsev, Andrey N.; Adonin, Sergey A.; Sokolov, Maxim N.; Samsonenko, Denis G.; Fedin, Vladimir P.; New Journal of Chemistry 43 (2019) 3927–; doi:10.1039/C9NJ00320G

data_7058143
_publ_section_title
;
 Thermochromism of bromotellurates(iv): experimental insights
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3927
_journal_paper_doi               10.1039/C9NJ00320G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C14 H20.5 Br6 N2 O0.25 Te'
_chemical_formula_weight         827.88
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_audit_update_record
;
2018-11-12 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
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_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12214
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0303
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_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^)+(0.0165P)^2^+30.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4778
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00320g2.cif
_cod_data_source_block           AU289
_cod_depositor_comments
'Adding full bibliography for 7058143--7058147.cif.'
_cod_original_formula_sum        'C14 H20.50 Br6 N2 O0.25 Te'
_cod_database_code               7058143
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.124
_shelx_estimated_absorpt_t_max   0.160
_shelx_res_checksum              47589