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#$Date: 2024-10-06 10:55:27 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716778.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_7716778
loop_
_publ_author_name
'Wang, Xiaobai'
'Ligorio, Raphael F.'
'Rüttger, Franziska'
'Krengel, David M. J.'
'Graw, Nico'
'Herbst-Irmer, Regine'
'Krawczuk, Anna'
'Stalke, Dietmar'
_publ_section_title
;
 Reducing hybrid ligand-based alane and chasing aluminium(I): dialane and
 unusual transient dialumene.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15441
_journal_page_last               15450
_journal_paper_doi               10.1039/d4dt01798f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C64 H74 Al2 N4, 0.058(C14 H10), 2.383(C6 H6)'
_chemical_formula_sum            'C79.12 H88.88 Al2 N4'
_chemical_formula_weight         1149.78
_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-2019/1
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                87.42(2)
_cell_angle_beta                 81.81(2)
_cell_angle_gamma                83.70(2)
_cell_formula_units_Z            8
_cell_length_a                   13.678(2)
_cell_length_b                   24.176(3)
_cell_length_c                   41.390(4)
_cell_measurement_reflns_used    9649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.307
_cell_measurement_theta_min      4.576
_cell_volume                     13459(3)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_molecular_graphics    'ShelXle Rev: 1539'
_computing_publication_material  'ShelXle Rev: 1539'
_computing_structure_solution
'SHELXT(Sheldrick,Act_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            637374
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         0.848
_diffrn_source                   'Bruker Rotating Anode'
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             4941
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3524
_refine_ls_number_reflns         54987
_refine_ls_number_restraints     4854
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0602
_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/[σ²(Fo²)+(0.0633P)²+17.7235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                41059
_reflns_number_total             54987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01798f2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7716775--7716778.cif.'
_cod_database_code               7716778
_shelx_shelxl_version_number     2019/1
_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.
;
