(1'-Benzoylferrocenyl)diphenylmethanol; a Centrosymmetric ^4^~4~(16) Dimer Generated by C—H···O Hydrogen Bonding
Glidewell, Christopher; Ahmed, S. Zaka; Gallagher, John F.; Ferguson, George; Acta Crystallographica Section C 53 (1997) 1775–1778; doi:10.1107/S010827019701233X

data_2006878
_publ_section_title
;
 (1'-Benzoylferrocenyl)diphenylmethanol; a Centrosymmetric ^4^~4~(16)
 Dimer Generated by C---H&#x00B7;&#x00B7;&#x00B7;O Hydrogen Bonding
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1775
_journal_page_last               1778
_journal_paper_doi               10.1107/S010827019701233X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C12 H9 O) (C18 H15 O)]'
_chemical_formula_moiety         'C30 H24 O2 Fe'
_chemical_formula_sum            'C30 H24 Fe O2'
_chemical_formula_weight         472.34
_chemical_name_systematic
;
(1'-Benzoylferrocenyl)diphenylmethanol
;
_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                90.00
_cell_angle_beta                 112.604(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3551(19)
_cell_length_b                   12.4868(8)
_cell_length_c                   14.7273(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      9.61
_cell_volume                     2267.3(5)
_computing_cell_refinement       'SET4 and CELDIM CAD-4-PC'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976), PLATON (Spek, 1997a), PLUTON (Spek 1997b)'
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--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  0.012
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6533
_diffrn_reflns_theta_full        29.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'no decay, variation 1'
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   'Gaussian (NRCVAX/ABSORB; Gabe et al, 1989)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0868
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3298
_reflns_number_total             6052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1147.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_type_symbol data item values
 for atoms 'Cg1' and 'Cg2' from 'C' to '.'.

 Antanas Vaitkus,
 2017-02-19

 Marking atoms 'Cg1' and 'Cg2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0464P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2267.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H24 O2 Fe '
_cod_database_code               2006878