1,1'-Ferrocenediylbis(2-phenylethanedione): a Three-Dimensional Network Generated by Short C—H···O Hydrogen Bonds
Ferguson, G.; Glidewell, C.; Royles, B. J. L.; Smith, D. M.; Acta Crystallographica Section C 52 (1996) 2465–2468; doi:10.1107/S0108270196009699

data_2005488
_publ_section_title
;
 1,1'-Ferrocenediylbis(2-phenylethanedione): a Three-Dimensional
 Network Generated by Short C---H&#x00B7;&#x00B7;&#x00B7;O Hydrogen
 Bonds
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2465
_journal_page_last               2468
_journal_paper_doi               10.1107/S0108270196009699
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C13 H9 O2)2] '
_chemical_formula_moiety         'C26 H18 Fe O4 '
_chemical_formula_sum            'C26 H18 Fe O4'
_chemical_formula_weight         450.25
_chemical_name_systematic
;
Ferrocene-1,1'-diylbis(2-phenylethanedione)
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.1765(10)
_cell_length_b                   8.1765
_cell_length_c                   26.340(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      14.65
_cell_measurement_theta_min      9.75
_cell_volume                     1525.0(2)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek, 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    NRCVAX94
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2949
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type
'numerical, by Gaussian integration from crystal shape'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.187
_refine_ls_abs_structure_details 'Flack  (1983) parameter = -0.02(4)'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.93\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1157
_refine_ls_wR_factor_obs         0.1074
_reflns_number_observed          1399
_reflns_number_total             1804
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1133.cif
_cod_data_source_block           9658
_cod_depositor_comments
;
 Marking atom 'Cg1' as a dummy atom.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

Fixed _atom_site_fract_y tag value for atom 'Fe1'. Value was changed from 'x' to 
_atom_site_fract_x tag value of the same atom. For changes the original article 
with doi 10.1107/S0108270196009699 was consulted.

2013-03-22,
Antanas Vaitkus

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.2136P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005488