Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes ‒ Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes.
Altman, Alison B.; Pemmaraju, C. D.; Camp, Clément; Arnold, John; Minasian, Stefan G.; Prendergast, David; Shuh, David K.; Tyliszczak, Tolek; Journal of the American Chemical Society 137 (2015) 10304–10316; doi:10.1021/jacs.5b05854

data_4129449
_publ_section_title
;
 Theory and X-ray Absorption Spectroscopy for Aluminum Coordination
 Complexes -- Al K-Edge Studies of Charge and Bonding in (BDI)Al,
 (BDI)AlR2, and (BDI)AlX2 Complexes.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10304
_journal_page_last               10316
_journal_paper_doi               10.1021/jacs.5b05854
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C29 H41 Al I2 N2'
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_computing_molecular_graphics    ORTEP-32
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_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'phi and omega scans'
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'w=1/[\s^2^(fo^2^)+(0.0124p)^2^+2.1753p] where p=(fo^2^+2fc^2^)/3'
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_reflns_number_gt                5396
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_reflns_threshold_expression     'i > 2\s(i)'
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_site_adp_type' value 'uani' was changed to 'Uani' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (34 times).

data item '_atom_site_adp_type' value 'uiso' was changed to 'Uiso' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (41 times).

data item '_atom_site_refinement_flags_adp' value 'u' was changed to
'U' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (41 times).

data item '_atom_site_refinement_flags_posn' value 'r' was changed to
'R' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (41 times).

data item '_refine_ls_structure_factor_coef' value 'fsqd' was changed
to 'Fsqd' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4129449
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_shelxl_version_number           2014-1
_shelx_res_checksum              27501
_shelx_hkl_checksum              37676