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#$Date: 2025-03-04 21:02:08 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573187
loop_
_publ_author_name
'Lückert, Paula L'
'Gilmer, Jannik'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Donor-free 9,10-dihydro-9,10-dialuminaanthracenes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1039/d4sc06940d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C12 H8 Al4 Br8'
_chemical_formula_sum            'C12 H8 Al4 Br8'
_chemical_formula_weight         899.38
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.901(7)
_cell_angle_beta                 101.510(6)
_cell_angle_gamma                103.983(6)
_cell_formula_units_Z            1
_cell_length_a                   8.0710(5)
_cell_length_b                   8.2992(6)
_cell_length_c                   9.8658(7)
_cell_measurement_reflns_used    3283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0390
_cell_measurement_theta_min      4.5570
_cell_volume                     578.24(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6330
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         4.055
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    14.018
_exptl_absorpt_correction_T_max  0.16647
_exptl_absorpt_correction_T_min  0.14492
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2281
_reflns_number_total             2534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06940d3.cif
_cod_data_source_block           beta-2AlBr32_wa3282
_cod_depositor_comments
'Adding full bibliography for 1573178--1573190.cif.'
_cod_original_cell_volume        578.23(8)
_cod_database_code               1573187
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.604
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.36452(16) 0.31116(14) 0.34448(13) 0.0216(2) Uani 1 1 d . . . . .
Al2 Al 0.32011(16) 0.41799(15) 0.70219(14) 0.0230(3) Uani 1 1 d . . . . .
Br1 Br 0.24121(7) 0.06908(6) 0.12741(5) 0.03751(14) Uani 1 1 d . . . . .
Br2 Br 0.11813(5) 0.32143(5) 0.45363(5) 0.02894(13) Uani 1 1 d . . . . .
Br3 Br 0.24190(6) 0.18838(6) 0.77853(6) 0.03517(14) Uani 1 1 d . . . . .
Br4 Br 0.28343(7) 0.67315(6) 0.84483(6) 0.03853(14) Uani 1 1 d . . . . .
C1 C 0.5623(5) 0.4386(5) 0.6664(4) 0.0221(8) Uani 1 1 d . . . . .
C2 C 0.5392(5) 0.3138(5) 0.5173(4) 0.0205(7) Uani 1 1 d . . . . .
C3 C 0.6429(6) 0.2009(5) 0.5009(5) 0.0263(8) Uani 1 1 d . . . . .
H3 H 0.629078 0.117827 0.403463 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7660(6) 0.2078(5) 0.6245(5) 0.0295(9) Uani 1 1 d . . . . .
H4 H 0.832388 0.126740 0.610089 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7947(6) 0.3293(6) 0.7682(5) 0.0311(9) Uani 1 1 d . . . . .
H5 H 0.882425 0.334357 0.850938 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6940(6) 0.4435(5) 0.7898(5) 0.0247(8) Uani 1 1 d . . . . .
H6 H 0.712709 0.526666 0.888496 0.030 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Al1 C1 109.11(16) . 2_666 ?
C2 Al1 Br1 122.02(11) . . ?
C1 Al1 Br1 117.67(12) 2_666 . ?
C2 Al1 Br2 97.91(11) . . ?
C1 Al1 Br2 101.63(11) 2_666 . ?
Br1 Al1 Br2 103.93(5) . . ?
C1 Al2 Br4 117.37(12) . . ?
C1 Al2 Br3 108.98(10) . . ?
Br4 Al2 Br3 113.37(5) . . ?
C1 Al2 Br2 103.28(12) . . ?
Br4 Al2 Br2 106.31(5) . . ?
Br3 Al2 Br2 106.43(5) . . ?
Al2 Br2 Al1 90.91(4) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 Al2 112.9(2) . . ?
C2 C1 Al2 109.9(3) . . ?
C6 C1 Al1 107.7(3) . 2_666 ?
C2 C1 Al1 104.4(2) . 2_666 ?
Al2 C1 Al1 101.97(16) . 2_666 ?
C3 C2 C1 118.5(4) . . ?
C3 C2 Al1 122.5(3) . . ?
C1 C2 Al1 119.0(3) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C2 1.974(4) . ?
Al1 C1 2.062(3) 2_666 ?
Al1 Br1 2.2380(13) . ?
Al1 Br2 2.4492(11) . ?
Al2 C1 2.032(4) . ?
Al2 Br4 2.2563(12) . ?
Al2 Br3 2.2661(11) . ?
Al2 Br2 2.4111(14) . ?
C1 C6 1.430(6) . ?
C1 C2 1.443(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.6(5) . . . . ?
Al2 C1 C2 C3 -130.1(3) . . . . ?
Al1 C1 C2 C3 121.2(3) 2_666 . . . ?
C6 C1 C2 Al1 -177.7(2) . . . . ?
Al2 C1 C2 Al1 50.6(3) . . . . ?
Al1 C1 C2 Al1 -58.1(3) 2_666 . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
Al1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
Al2 C1 C6 C5 129.0(3) . . . . ?
Al1 C1 C6 C5 -119.2(3) 2_666 . . . ?
