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_7120982
_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_moiety         'C36 H44 B2 N12 O4 Te W2, 2.5(C6 H12)'
_chemical_formula_sum            'C51 H74 B2 N12 O4 Te W2'
_chemical_formula_weight         1436.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 102.335(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   22.5482(14)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    150.0(1)
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_cell_measurement_theta_min      3.6720
_cell_volume                     5754.7(5)
_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 10.3744
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31005
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_min         3.248
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97911
_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            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12172
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0229P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8195
_reflns_number_total             12172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08776d2.cif
_cod_data_source_block           6b
_cod_database_code               7120982
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              97847