Ferrocenecarboxylic acid‒1,4-diazabicyclo[2.2.2]octane (2/1): sheets built from O—H···N and C—H···O hydrogen bonds
Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 687–689; doi:10.1107/S0108270101004978

data_2012053
_publ_section_title
;
 Ferrocenecarboxylic acid--1,4-diazabicyclo[2.2.2]octane (2/1): sheets
 built from O---H&#x00B7;&#x00B7;&#x00B7;N and
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              687
_journal_page_last               689
_journal_paper_doi               10.1107/S0108270101004978
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C5 H5 )(C6 H5 O2 )]2, C6 H12 N2 '
_chemical_formula_moiety         '2C11 H10 FeO2 , C6 H12 N2 '
_chemical_formula_sum            'C28 H32 Fe2 N2 O4'
_chemical_formula_weight         572.26
_chemical_name_systematic
;
Ferrocenecarboxylic acid--1,4-diazabicyclo[2.2.2]octane (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.2144(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3900(2)
_cell_length_b                   21.2256(6)
_cell_length_c                   11.7248(3)
_cell_measurement_reflns_used    4385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.79
_cell_volume                     2497.79(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL97  and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  .10
_diffrn_reflns_av_sigmaI/netI    .0840
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4527
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  .932
_exptl_absorpt_correction_T_min  .813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          .18
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_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .985
_refine_ls_R_factor_all          .0944
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1037
_reflns_number_gt                2722
_reflns_number_total             4385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1469.cif
_cod_data_source_block           I
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2497.79(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012053