Chiral Discrimination in Low-Density Hydrogen-Bonded Frameworks
Custelcean, Radu; Ward, Michael D.; Crystal Growth & Design 5 (2005) 2277–; doi:10.1021/cg050118x

data_4505156
_publ_section_title
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 Chiral Discrimination in Low-Density Hydrogen-Bonded Frameworks
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_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2277
_journal_paper_doi               10.1021/cg050118x
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C14 H18 N8 O10 S2'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   14.9757(10)
_cell_length_b                   7.2578(5)
_cell_length_c                   20.0261(13)
_cell_measurement_temperature    173(2)
_cell_volume                     2176.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(7)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            cg050118xsi20050330_041210.cif
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_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               4505156