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_1560182
_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         'C70 H66 Al N10, 3(C6 H6)'
_chemical_formula_sum            'C88 H84 Al N10'
_chemical_formula_weight         1308.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 110.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1574(4)
_cell_length_b                   16.2905(3)
_cell_length_c                   19.3440(3)
_cell_measurement_reflns_used    21619
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.66
_cell_measurement_theta_min      3.34
_cell_volume                     7148.7(2)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21026
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.656
_diffrn_reflns_theta_min         3.340
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       rod
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0526
_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/[\s^2^(Fo^2^)+(0.0642P)^2^+11.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5191
_reflns_number_total             6497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02812f2.cif
_cod_data_source_block           ama77_a
_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      'C 2/c'
_cod_database_code               1560182
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              99753