Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building Units in a MIL-53 Type Framework
Wharmby, Michael T.; Snoyek, Malte; Rhauderwiek, Timo; Ritter, Knut; Stock, Norbert; Crystal Growth & Design 14 (2014) 5310–; doi:10.1021/cg501189n

data_4511943
_publ_section_title
;
 Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building
 Units in a MIL-53 Type Framework
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5310
_journal_paper_doi               10.1021/cg501189n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C8 H6 Ga N O8)'
_chemical_formula_sum            'C16 H12 Ga2 N2 O16'
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;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
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_computing_data_reduction
; 
  Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_computing_structure_solution    'J. Appl. Cryst. (2007). 40, 609-613'
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    Reference Run
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    Run #2
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;
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   gaussian
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;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)
;
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_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+1.6798P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           GaPTC
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;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511941--4511944.cif.
;
_cod_database_code               4511943
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C3(H3), C5(H5)
;
_shelx_res_checksum              2707
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