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_2101427
_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         'C27 H24 Fe2 O '
_chemical_formula_sum            'C27 H24 Fe2 O'
_chemical_formula_weight         476.20
_chemical_name_common            Diferrocenyl(phenyl)methanol
_chemical_name_systematic
;
Diferrocenyl(phenyl)methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.844(11)
_cell_angle_beta                 98.890(10)
_cell_angle_gamma                102.362(11)
_cell_formula_units_Z            2
_cell_length_a                   9.3999(11)
_cell_length_b                   11.1988(16)
_cell_length_c                   11.9720(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      11.50
_cell_volume                     1040.2(3)
_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  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4507
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_T_max  0.7415
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   'empirical, \y-scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    'H atoms: C-H riding 0.95\%A, O-H refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3435
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.046
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          3435
_reflns_number_total             4507
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ab0340.cif
_cod_data_source_block           2g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1040.2(2)
_cod_original_formula_sum        'C27 H24 Fe2 O '
_cod_database_code               2101427