Comparable syntheses of terminal aluminum selenide and telluride
Li, Bin; Wang, Yuanyuan; Suthar, Sonam; Zhang, Manbo; Mondal, Kartik Chandra; New Journal of Chemistry 49 (2025) 1133–1137; doi:10.1039/D4NJ04255G

data_7063587
_publ_section_title
;
 Comparable syntheses of terminal aluminum selenide and telluride
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1133
_journal_page_last               1137
_journal_paper_doi               10.1039/D4NJ04255G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C40 H61 Al N4 Te, C7 H8'
_chemical_formula_sum            'C47 H69 Al N4 Te'
_chemical_formula_weight         844.64
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.44870(10)
_cell_length_b                   10.83350(10)
_cell_length_c                   33.6911(3)
_cell_measurement_reflns_used    17972
_cell_measurement_temperature    123.01(13)
_cell_measurement_theta_max      73.9160
_cell_measurement_theta_min      3.2440
_cell_volume                     4471.42(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     55.00 130.00   1.00    9.00    --   43.39-178.00 150.00   75
  2  \w     12.00 118.00   1.00    9.00    --   43.39  77.00 150.00  106
  3  \w     34.00  98.00   1.00   37.50    --  104.50 -45.00  90.00   64
  4  \w     30.00 136.00   1.00   37.50    --  104.50 -77.00-120.00  106
  5  \w     31.00  91.00   1.00   37.50    --  104.50 -30.00 -60.00   60
  6  \w     94.00 178.00   1.00   37.50    --  104.50 125.00 -30.00   84
  7  \w     34.00  98.00   1.00   37.50    --  104.50 -45.00  30.00   64
  8  \w     31.00  91.00   1.00   37.50    --  104.50 -30.00-150.00   60
  9  \w     31.00 118.00   1.00   37.50    --  104.50-125.00  90.00   87
 10  \w     18.00 113.00   1.00    9.00    --   43.39  57.00 -90.00   95
 11  \w     18.00 113.00   1.00    9.00    --   43.39  57.00  30.00   95
 12  \w     65.00  90.00   1.00   37.50    --  104.50  15.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139727000
_diffrn_orient_matrix_UB_12      0.0190238000
_diffrn_orient_matrix_UB_13      -0.0414571000
_diffrn_orient_matrix_UB_21      0.0332123000
_diffrn_orient_matrix_UB_22      -0.1207487000
_diffrn_orient_matrix_UB_23      -0.0051876000
_diffrn_orient_matrix_UB_31      -0.1078132000
_diffrn_orient_matrix_UB_32      -0.0396239000
_diffrn_orient_matrix_UB_33      -0.0040511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\b
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         74.712
_diffrn_reflns_theta_min         2.407
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         12121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0422P)^2^+2.5512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10757
_reflns_number_total             12121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04255g2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7063586--7063587.cif.'
_cod_database_code               7063587
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N Al Te'
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.393
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.47
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C38(H38), C23(H23), C26(H26), C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C31(H31), C21(H21), C20(H20), C33(H33), C32(H32),
 C44(H44), C45(H45), C46(H46), C47(H47), C43(H43)
2.c Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C42,C43)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C5(H5A,H5B,H5C),
 C24(H24A,H24B,H24C), C10(H10A,H10B,H10C), C40(H40A,H40B,H40C), C27(H27A,H27B,
 H27C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C28(H28A,
 H28B,H28C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              30866
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.712