Hydrogen bonding in ferrocene derivatives: structures of 1-ferrocenyl-2,2-dimethylpropan-1-ol and 2,2'-(1,1'-ferrocenediyl)di(propan-2-ol)
Li, Yiwei; Ferguson, George; Glidewell, Christopher; Zakaria, Choudhury M.; Acta Crystallographica Section C 50 (1994) 857–861; doi:10.1107/S0108270193013654

data_2009788
_publ_section_title
;
 Hydrogen bonding in ferrocene derivatives: structures of
 1-ferrocenyl-2,2-dimethylpropan-1-ol and
 2,2'-(1,1'-ferrocenediyl)di(propan-2-ol)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              857
_journal_page_last               861
_journal_paper_doi               10.1107/S0108270193013654
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H20 Fe O'
_chemical_formula_structural     C5H5-Fe-C5H4-CH(OH)-t-Bu
_chemical_formula_sum            'C15 H20 Fe O'
_chemical_formula_weight         272.17
_chemical_name_common            1-Ferrocenyl-2,2-methylpropan-1-ol
_chemical_name_systematic
;
1-Ferrocenyl-2,2-methylpropan-1-ol  #93-28cg C~5~H~5~-Fe-C~5~H~4~-CH(OH)-t-Bu
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9826(9)
_cell_length_b                   10.1528(7)
_cell_length_c                   21.785(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     1323.2(3)
_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       '\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  0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1687
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_Rogers  1.000000
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1242
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          0.032
_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         0.046
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1242
_reflns_number_total             1687
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            li1086.cif
_cod_data_source_block           9328cg
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-14

 Correcting a typo in the occupancy of atom 'C11' by changing it from
 '.1' to '1'.

 Antanas Vaitkus,
 2017-01-14

 Changing the occupancy of all non-disordered atoms from '?' to '1'.

 Antanas Vaitkus,
 2017-01-14

 Marking atoms 'Oa', 'H16A' and 'Ob', 'H16B' as belonging to
 disorder groups '1' and '2' respectively.

 Antanas Vaitkus,
 2017-01-12

 Marking atoms 'Cp1' and 'Cp2' as dummy atoms.

 Antanas Vaitkus,
 2017-01-12

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2009788