Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and polymeric adducts with 1,2-bis(4-pyridyl)ethene and 1,6-diaminohexane
Zakaria, Choudhury M; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 58 (2002) m1–m4; doi:10.1107/S0108270101017152

data_2012455
_publ_section_title
;
 Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol):
 monomeric and polymeric adducts with 1,2-bis(4-pyridyl)ethene and
 1,6-diaminohexane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m1
_journal_page_last               m4
_journal_paper_doi               10.1107/S0108270101017152
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C18 H15 O)2]2, C6 H16 N2'
_chemical_formula_moiety         'C78 H76 Fe2 N2 O4'
_chemical_formula_sum            'C78 H76 Fe2 N2 O4'
_chemical_formula_weight         1217.11
_chemical_name_systematic
;
Ferrocene-1,1'-diylbis(diphenylmethanol)--1,6-diaminohexane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.9780(9)
_cell_angle_beta                 70.2454(8)
_cell_angle_gamma                70.3612(8)
_cell_formula_units_Z            1
_cell_length_a                   10.2027(2)
_cell_length_b                   11.7067(2)
_cell_length_c                   14.6172(3)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.96
_cell_volume                     1546.88(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97  (Sheldrick, 1997) and  PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .0376
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23031
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .523
_exptl_absorpt_correction_T_max  .8673
_exptl_absorpt_correction_T_min  .8180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          .40
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_refine_ls_number_reflns         7106
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_refine_ls_R_factor_all          .0370
_refine_ls_R_factor_gt           .0315
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.7055P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0780
_refine_ls_wR_factor_ref         .0817
_reflns_number_gt                6398
_reflns_number_total             7106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1515.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
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_cod_database_code               2012455
_cod_database_fobs_code          2012455