A base-free copper-assisted synthesis of C2-symmetric spirotelluranes and biaryls based on divergent stoichiometry of Na2Te
Batabyal, Monojit; Jain, Saket; Upadhyay, Aditya; Raju, Saravanan; Kumar, Sangit; Chemical Communications  (2022) –; doi:10.1039/D2CC02181A

data_7130179
_publ_section_title
;
 A base-free copper-assisted synthesis of C2-symmetric spirotelluranes and
 biaryls based on divergent stoichiometry of Na2Te
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02181A
_journal_year                    2022
_chemical_formula_moiety         'C32 H20 N4 O2 Te, C H2 Cl2, H2 O'
_chemical_formula_sum            'C33 H24 Cl2 N4 O3 Te'
_chemical_formula_weight         723.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                81.846(3)
_cell_angle_beta                 70.846(2)
_cell_angle_gamma                81.139(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0974(8)
_cell_length_b                   11.6191(7)
_cell_length_c                   11.6886(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.49
_cell_volume                     1399.98(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37477
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         2.443
_exptl_absorpt_coefficient_mu    1.298
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0220P)^2^+1.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6440
_reflns_number_total             7163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02181a2.cif
_cod_data_source_block           1n
_cod_database_code               7130179
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53265
_shelx_hkl_checksum              74620