Delocalization tunable by ligand substitution in [L<sub>2</sub>Al] <sup><i>n</i>-</sup> complexes highlights a mechanism for strong electronic coupling.
Arnold, Amela; Sherbow, Tobias J.; Bohanon, Amanda M.; Sayler, Richard I.; Britt, R. David; Smith, Allison M.; Fettinger, James C.; Berben, Louise A.; Chemical science 12 (2020) 675–682; doi:10.1039/d0sc02812f

data_1560179
_publ_section_title
;
 Delocalization tunable by ligand substitution in [L<sub>2</sub>Al]
 <sup><i>n</i>-</sup> complexes highlights a mechanism for strong
 electronic coupling.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              675
_journal_page_last               682
_journal_paper_doi               10.1039/d0sc02812f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C62 H26 Al F20 N6'
_chemical_formula_sum            'C62 H26 Al F20 N6'
_chemical_formula_weight         1261.87
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1860(15)
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_cell_volume                     6228.6(2)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
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_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_exptl_absorpt_coefficient_mu    1.208
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_exptl_absorpt_correction_T_min  0.7777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       rod
_exptl_crystal_F_000             2532
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_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.380
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6478
_reflns_number_total             11446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02812f2.cif
_cod_data_source_block           ama63fmi_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560179--1560182.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560179
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              71066
_shelx_fab_checksum              75455