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_7127905
_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_formula_moiety         'C32 H54 Al K N2 O2 Si2 Te, C4 H8 O'
_chemical_formula_sum            'C36 H62 Al K N2 O3 Si2 Te'
_chemical_formula_weight         820.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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             2020-01-07T16:39:12-00:00
_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                 92.7748(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2809(2)
_cell_length_b                   13.31491(14)
_cell_length_c                   20.2359(3)
_cell_measurement_reflns_used    26620
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.443
_cell_measurement_theta_min      3.967
_cell_measurement_wavelength     1.54184
_cell_volume                     4112.45(9)
_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      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.9925
_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      0.0948147
_diffrn_orient_matrix_UB_12      0.0246523
_diffrn_orient_matrix_UB_13      -0.01698
_diffrn_orient_matrix_UB_21      0.0309835
_diffrn_orient_matrix_UB_22      -0.0203608
_diffrn_orient_matrix_UB_23      0.0723404
_diffrn_orient_matrix_UB_31      0.0153355
_diffrn_orient_matrix_UB_32      -0.1112055
_diffrn_orient_matrix_UB_33      -0.0169881
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57410
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.7897
_diffrn_reflns_theta_min         3.5432
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.618
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.402
_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    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0552P)^2^+3.6650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                7737
_reflns_number_total             8269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07448a2.cif
_cod_data_source_block           K(1-Te-THF)
_cod_depositor_comments
'Adding full bibliography for 7127904--7127909.cif.'
_cod_original_cell_volume        4112.43(9)
_cod_database_code               7127905