Synthesis and characterization of carbonyl functionalized organotellurium(iv) derivatives
Singh, Puspendra; Khan, Mariya; Duthie, Andrew; Butcher, Ray J.; RSC Advances 14 (2024) 35650–35656; doi:10.1039/D4RA06023G

data_7249560
_publ_section_title
;
 Synthesis and characterization of carbonyl functionalized
 organotellurium(iv) derivatives
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              35650
_journal_page_last               35656
_journal_paper_doi               10.1039/D4RA06023G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C19 H20 Cl2 O2 Te'
_chemical_formula_weight         478.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-08-18 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.679(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7845(4)
_cell_length_b                   19.5434(8)
_cell_length_c                   11.0751(5)
_cell_measurement_reflns_used    8769
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      40.7632
_cell_measurement_theta_min      3.1207
_cell_volume                     1884.31(14)
_computing_cell_refinement
;
'Fri Oct 04 17:47:03 2013'
;
_computing_data_collection
;
'Fri Oct 04 17:47:03 2013'
;
_computing_data_reduction
;
'Fri Oct 04 17:47:03 2013'
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         40.857
_diffrn_reflns_theta_min         3.134
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Fri Oct 04 17:47:03 2013'
;
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.7670
_exptl_crystal_size_mid          0.5485
_exptl_crystal_size_min          0.3491
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0224P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9540
_reflns_number_total             11990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra06023g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249560
_shelxl_version_number           2013-4
_shelx_res_checksum              34984
_shelx_hkl_checksum              70709