Three Conformational Polymorphs of Di-μ-chlorotetrakis(1-methylboratabenzene)diyttrium: Synthesis, X-ray Structures, Quantum Chemical Calculations, and Lattice Energy Minimizations1
Xiaolai Zheng; Bing Wang; Ulli Englert; Gerhard E. Herberich; Inorganic Chemistry 40 (2001) 3117–3123; doi:10.1021/ic0014641

data_4319865
_publ_contact_author
;
      Gerhard E. Herberich
      Institut fuer Anorganische Chemie
      RWTH Aachen
      Prof.-Pirlet-Str.1
      52056 Aachen
      Germany
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_publ_contact_author_email       gerhard.herberich@ac.rwth-aachen.de
_publ_contact_author_fax         '(0241) 8888288'
_publ_contact_author_phone       '(0241) 804645'
_publ_section_title
;
 Three Conformational Polymorphs of
 Di-\m-chlorotetrakis(1-methylboratabenzene)diyttrium: Synthesis, X-ray
 Structures, Quantum Chemical Calculations, and Lattice Energy
 Minimizations1
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3117
_journal_page_last               3123
_journal_paper_doi               10.1021/ic0014641
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C24 H32 B4 Cl2 Y2'
_chemical_formula_weight         612.48
_chemical_name_common            ' beta-1 phase'
_chemical_name_systematic
' Di-mu-chlorotetrakis(1-methylboratabenzene)diyttrium'
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_symmetry_space_group_name_Hall  '-P 2yab'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      293
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_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
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_exptl_absorpt_correction_T_max  0.999
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_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_density_meas      ?
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'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2052
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014641_3.cif
_cod_data_source_block           WB3_ulli62
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        1344.5(13)
_cod_database_code               4319865