Hydrogen bonding in ferrocene derivatives: structure of the 1:1 adduct of ferrocenyl(diphenyl)methanol and dimethyl sulfoxide
Glidewell, Christopher; Zakaria, Choudhury M.; Ferguson, George; Acta Crystallographica Section C 50 (1994) 678–681; doi:10.1107/S0108270194002180

data_2009668
_publ_section_title
;
 Hydrogen bonding in ferrocene derivatives: structure of the 1:1 adduct
 of ferrocenyl(diphenyl)methanol and dimethyl sulfoxide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              678
_journal_page_last               681
_journal_paper_doi               10.1107/S0108270194002180
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H20 Fe O , C2 H6 O S '
_chemical_formula_structural     'C23 H20 Fe O, C2 H6 O S'
_chemical_formula_sum            'C25 H26 Fe O2 S'
_chemical_formula_weight         446.38
_chemical_name_systematic
;
Ferrocenyl(diphenyl)methanol : dimethylsulfoxide 1:1 adduct.
;
_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                99.311(8)
_cell_angle_beta                 102.708(10)
_cell_angle_gamma                103.949(9)
_cell_formula_units_Z            2
_cell_length_a                   7.7174(9)
_cell_length_b                   9.5225(9)
_cell_length_c                   16.1768(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      11.50
_cell_volume                     1096.1(2)
_computing_cell_refinement       'Enraf Nonius CELDIM'
_computing_data_collection       'Enraf Nonius CAD-4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES and WordPerfect 6.0'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'Patterson heavy-atom method with NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4755
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_T_max  0.7422
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       16E2(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    'C-H riding 0.95\%A, OH H from diff. map'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3903
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.001
_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         0.055
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          3903
_reflns_number_total             4755
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1165.cif
_cod_data_source_block           9401cgdmso
_cod_depositor_comments
;
 Marking atoms 'Cp1' and 'Cp2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-07

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_formula_sum        'C25 H26 Fe O2 S '
_cod_database_code               2009668