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_2001711
_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         'C18 H18 Fe1 O1'
_chemical_formula_sum            'C18 H18 Fe O'
_chemical_formula_weight         305.53
_chemical_name_common            1-Ferrocenyl-1-phenylethanol
_chemical_name_systematic
;
racemic 1-Ferrocenyl-1-phenylethanol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.115(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.7594(6)
_cell_length_b                   5.9786(3)
_cell_length_c                   17.8430(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      10.5
_cell_volume                     1410.12(14)
_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_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5831
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  0.7878
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       10E3(4)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'O-H from \D maps;  C-H 0.95 \%A riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2293
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.023
_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         0.038
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2293
_reflns_number_total             3069
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            li1034.cif
_cod_data_source_block           Ferrocenylphenylethanol
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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:

'_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)+0.0004F^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        1410.12(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H18 Fe1 O1'
_cod_database_code               2001711