Double insertion of CO<sub>2</sub> into an Al-Te multiple bond.
Evans, Matthew J.; Anker, Mathew D.; McMullin, Claire L.; Rajabi, Nasir A.; Coles, Martyn P.; Chemical communications (Cambridge, England) 57 (2021) 2673–2676; doi:10.1039/d0cc07448a

data_7127907
_publ_section_title
;
 Double insertion of CO<sub>2</sub> into an Al-Te multiple bond.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2673
_journal_page_last               2676
_journal_paper_doi               10.1039/d0cc07448a
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C84 H149.017 Al2 K2 N4 O16 Si4 Te2'
_chemical_formula_sum            'C84 H149.017 Al2 K2 N4 O16 Si4 Te2'
_chemical_formula_weight         1971.11
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-07-20T16:25:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8489(3)
_cell_length_b                   31.0207(5)
_cell_length_c                   19.9738(6)
_cell_measurement_reflns_used    22621
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      25.378
_cell_measurement_theta_min      3.425
_cell_measurement_wavelength     0.71073
_cell_volume                     10439.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.8599
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194356
_diffrn_orient_matrix_UB_12      0.0031273
_diffrn_orient_matrix_UB_13      0.0201935
_diffrn_orient_matrix_UB_21      -0.0169165
_diffrn_orient_matrix_UB_22      -0.0322379
_diffrn_orient_matrix_UB_23      -0.0027361
_diffrn_orient_matrix_UB_31      0.0332912
_diffrn_orient_matrix_UB_32      -0.0145605
_diffrn_orient_matrix_UB_33      0.0103712
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            100535
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        27.4248
_diffrn_reflns_theta_max         29.5451
_diffrn_reflns_theta_min         3.3263
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4132.068
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         23397
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+11.6661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                15740
_reflns_number_total             23397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07448a2.cif
_cod_data_source_block           '[K(Et2O)][3-Te][K(Et2O-THF)][3-Te]'
_cod_depositor_comments
'Adding full bibliography for 7127904--7127909.cif.'
_cod_database_code               7127907