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_2103440
_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         '2(C12 H24 N), 2(C12 H9 Fe O4), C4 H8 O'
_chemical_formula_sum            'C52 H74 Fe2 N2 O9'
_chemical_formula_weight         982.83
_chemical_name_systematic
;
 Dicyclohexylamine-ferrocene-1,1'-dicarboxylic acid--tetrahydrofuran (2/2/1)
;
_space_group_IT_number           2
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_cell_angle_gamma                64.4590(10)
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_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150(2)
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_cell_volume                     2444.18(9)
_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)'
_computing_publication_material
'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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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_absorpt_coefficient_mu    0.651
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_exptl_absorpt_correction_T_min  0.8490
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'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+1.6289P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na0136.cif
_cod_data_source_block           VII
_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_original_cell_volume        2444.18(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103440
_cod_database_fobs_code          2103440