A Paucity of Hydrogen Bonds in Ferrocene-1,1'-diylbis[bis(4-methoxyphenyl)methanol]‒ Methanol (3/2)
Bell, W.; Ferguson, G.; Glidewell, C.; Acta Crystallographica Section C 52 (1996) 3009–3013; doi:10.1107/S010827019601075X

data_2005709
_publ_section_title
;
 A Paucity of Hydrogen Bonds in
 Ferrocene-1,1'-diylbis[bis(4-methoxyphenyl)methanol]-- Methanol (3/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3009
_journal_page_last               3013
_journal_paper_doi               10.1107/S010827019601075X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Fe (C20 H19 O3)2 , 2/3[C H4 O]'
_chemical_formula_moiety         'C40 H38 Fe O6 , 2/3(C H4 O)'
_chemical_formula_sum            'C40.66667 H40.66667 Fe O6.66667'
_chemical_formula_weight         691.92
_chemical_name_systematic
;
Ferrocene-1,1'-diylbis[bis(4-methoxyphenyl)methanol]-methanol (3/2)
;
_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                74.93(2)
_cell_angle_beta                 78.32(2)
_cell_angle_gamma                87.122(13)
_cell_formula_units_Z            3
_cell_length_a                   11.505(2)
_cell_length_b                   11.785(2)
_cell_length_c                   19.950(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      13.18
_cell_measurement_theta_min      8.22
_cell_volume                     2557.8(8)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-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_av_sigmaI/netI    0.2622
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8911
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   'numerical Gaussian integration'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.860
_refine_ls_goodness_of_fit_obs   1.277
_refine_ls_hydrogen_treatment
'H atoms riding (C-H 0.93 to 0.96, O-H 0.82 to 0.90\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_restrained_S_obs      1.277
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_obs          0.0686
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1270
_refine_ls_wR_factor_obs         0.1035
_reflns_number_observed          3120
_reflns_number_total             8911
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1403.cif
_cod_data_source_block           9640
_cod_depositor_comments
;
 Marking atoms 'Cg1', 'Cg2' and 'Cg3' 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^)+(0.0306P)^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^)+(0.0306P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-05-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C122 H122 Fe3 O20'
_cod_original_formula_weight         2075.75
_cod_original_formula_moiety         '3(C40 H38 Fe O6) , 2(C H4 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2557.9(6)
_cod_database_code               2005709