Hydrogen bonding in α-ferrocenyl alcohols: structures of 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol, 1-ferrocenyl-1-phenylpropan-1-ol, 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol, 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol, 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol
Glidewell, C.; Klar, R. B.; Lightfoot, P.; Zakaria, C. M.; Ferguson, G.; Acta Crystallographica Section B 52 (1996) 110–121; doi:10.1107/S0108768195007531

data_2101422
_publ_section_title
;
 Hydrogen bonding in \a-ferrocenyl alcohols: structures of
 1-ferrocenylethanol, 1-ferrocenyl-2-phenylethanol,
 1-ferrocenyl-1-phenylpropan-1-ol,
 1-ferrocenyl-1-phenyl-2-methylpropan-1-ol,
 1-ferrocenyl-1-phenyl-2,2-dimethylpropan-1-ol,
 1-ferrocenyl-1,2-diphenylethanol and diferrocenyl(phenyl)methanol
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              110
_journal_page_last               121
_journal_paper_doi               10.1107/S0108768195007531
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H14 Fe O '
_chemical_formula_sum            'C12 H14 Fe O'
_chemical_formula_weight         230.09
_chemical_name_common            1-Ferrocenylethanol
_chemical_name_systematic
;
1-Ferrocenylethanol
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   23.3334(18)
_cell_length_b                   23.3334(18)
_cell_length_c                   7.7186(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      12.50
_cell_volume                     4202.4(8)
_computing_cell_refinement       'Enraf-Nonius SET4 and CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4 (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1994a) and PLUTON (Spek 1994b)'
_computing_publication_material  'NRCVAX94 and WordPerfect'
_computing_structure_refinement  NRCVAX94
_computing_structure_solution    'NRCVAX94 and Patterson Heavy-Atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       '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  0.015
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2410
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.40
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   'empirical using \y-scan data'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_Rogers  1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    'C-H riding 0.95\%A, O-H refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         850
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.033
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          850
_reflns_number_total             1228
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ab0340.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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) + 0.0004F^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) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4202.4(7)
_cod_original_formula_sum        'C12 H14 Fe O '
_cod_database_code               2101422