Hydrogen-bonding patterns in ferrocene derivatives: structures of 1,1'-diphenyl-1,1'-(1,1'-ferrocenediyl)diethanol and 1,1'-(1,1'-ferrocenediyl)diethanol
Gallagher, John F.; Ferguson, George; Glidewell, Christopher; Zakaria, Choudhury M.; Acta Crystallographica Section C 50 (1994) 18–23; doi:10.1107/S0108270193007012

data_2009403
_publ_section_title
;
 Hydrogen-bonding patterns in ferrocene derivatives: structures of
 1,1'-diphenyl-1,1'-(1,1'-ferrocenediyl)diethanol and
 1,1'-(1,1'-ferrocenediyl)diethanol
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              18
_journal_page_last               23
_journal_paper_doi               10.1107/S0108270193007012
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Fe(C~13~H~13~O)~2~]'
_chemical_formula_sum            'C26 H26 Fe O2'
_chemical_formula_weight         426.33
_chemical_name_common            ferrocene-1,1'-diylbis(phenylethanol)
_chemical_name_systematic
;
1,1'-Diphenyl-1,1'-(1,1'-ferrocenediyl)diethanol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.273(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7334(8)
_cell_length_b                   21.7592(15)
_cell_length_c                   14.7830(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      15.0
_cell_volume                     4212.4(5)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX, ORTEPII (Johnson, 1976); PLUTON (Spek, 1991)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
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_diffrn_reflns_av_R_equivalents  0.011
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_diffrn_standards_decay_%        0
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_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
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_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^2^]' 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^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4212.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H26 O2 Fe '
_cod_database_code               2009403