Structures of 1-ferrocenyl-1-phenylethanol, ferrocenyl(diphenyl)methanol and ferrocene-1,1'-diylbis(diphenylmethanol)
Ferguson, G.; Gallagher, J. F.; Glidewell, C.; Zakaria, C. M.; Acta Crystallographica Section C 49 (1993) 967–971; doi:10.1107/S0108270192011715

data_2001712
_publ_section_title
;
 Structures of 1-ferrocenyl-1-phenylethanol,
 ferrocenyl(diphenyl)methanol and
 ferrocene-1,1'-diylbis(diphenylmethanol)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              967
_journal_page_last               971
_journal_paper_doi               10.1107/S0108270192011715
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C23 H20 Fe1 O1'
_chemical_formula_sum            'C23 H20 Fe O'
_chemical_formula_weight         368.25
_chemical_name_common            Ferrocenyl(diphenyl)methanol
_chemical_name_systematic
;
Ferrocenyl(diphenyl)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                105.707(4)
_cell_angle_beta                 106.128(5)
_cell_angle_gamma                102.403(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8205(4)
_cell_length_b                   11.0274(4)
_cell_length_c                   11.7715(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      9.50
_cell_volume                     891.45(9)
_computing_cell_refinement       'Enraf Nonius CAD-4 software'
_computing_data_collection       'Enraf Nonius CAD-4 software'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_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'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5174
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_T_max  0.8246
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       98E2(9)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    'O-H from \D maps; C-H, 0.95 \%A riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4294
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.030
_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         0.050
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          4294
_reflns_number_total             5174
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            li1034.cif
_cod_data_source_block           Ferrocenyldiphenylmethanol
_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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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        891.45(7)
_cod_original_formula_sum        'C23 H20 Fe1 O1 '
_cod_database_code               2001712