Bis(alkylidynyl)tellurides and ditellurides
Frogley, Benjamin J.; Hill, Anthony F.; Manzano, Richard A.; Sharma, Manab; Chemical Communications (Cambridge, United Kingdom) 54 (2018) 1702–1705; doi:10.1039/c7cc08776d

data_7120980
_publ_section_title
;
 Bis(alkylidynyl)tellurides and ditellurides
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   14
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1702
_journal_page_last               1705
_journal_paper_doi               10.1039/c7cc08776d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C24 H27 B N6 O2 Te W'
_chemical_formula_weight         753.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-28 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                70.872(2)
_cell_angle_beta                 89.962(2)
_cell_angle_gamma                75.377(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1515(3)
_cell_length_b                   14.7348(4)
_cell_length_c                   17.8819(4)
_cell_measurement_reflns_used    28605
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      73.7010
_cell_measurement_theta_min      2.6140
_cell_volume                     2675.28(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.626
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.696
_exptl_absorpt_correction_T_max  0.18355
_exptl_absorpt_correction_T_min  0.08288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.658
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.088
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9451
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0850P)^2^+10.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8863
_reflns_number_total             9451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08776d2.cif
_cod_data_source_block           4b
_cod_original_cell_volume        2675.28(12)
_cod_database_code               7120980
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              2915