Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions
Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section B 58 (2002) 786–802; doi:10.1107/S010876810200976X

data_2103435
_publ_section_title
;
 Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular
 chemistry: supramolecular structures in one, two and three dimensions
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              786
_journal_page_last               802
_journal_paper_doi               10.1107/S010876810200976X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C12 H9 Fe O4, C6 H13 N2'
_chemical_formula_sum            'C18 H22 Fe N2 O4'
_chemical_formula_weight         386.23
_chemical_name_systematic
;
1,4-Diazabicyclo[2.2.2]octane--ferrocene-1,1'-dicarboxylic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_cell_angle_alpha                104.897(2)
_cell_angle_beta                 99.153(2)
_cell_angle_gamma                105.238(2)
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_cell_length_a                   7.4666(3)
_cell_length_b                   10.7846(5)
_cell_length_c                   11.3184(6)
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_cell_measurement_temperature    150(2)
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_cell_volume                     824.32(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
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'SHELXL-97 (Sheldrick, 1997a) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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'w=1/[\s^2^(Fo^2^)P)^2^+0.1851P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2244
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na0136.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' 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 
;
_cod_database_code               2103435
_cod_database_fobs_code          2103435