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_2012454
_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
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_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], C12 H10 N2'
_chemical_formula_moiety         'C36 H30 Fe O2, C12 H10 N2'
_chemical_formula_sum            'C48 H40 Fe N2 O2'
_chemical_formula_weight         732.67
_chemical_name_systematic
;
Ferrocene-1,1'-diylbis(diphenylmethanol)--1,2-bis(4'-pyridyl)ethene (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.7680(18)
_cell_angle_beta                 87.4580(17)
_cell_angle_gamma                74.064(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6393(4)
_cell_length_b                   11.4219(5)
_cell_length_c                   17.7338(10)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.58
_cell_volume                     1827.24(15)
_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 .996
_diffrn_measured_fraction_theta_max .996
_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  .060
_diffrn_reflns_av_sigmaI/netI    .0859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16969
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .457
_exptl_absorpt_correction_T_max  .9388
_exptl_absorpt_correction_T_min  .9023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_coef       .0044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_number_parameters     526
_refine_ls_number_reflns         6460
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_refine_ls_R_factor_gt           .0500
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^+1.2945P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1107
_refine_ls_wR_factor_ref         .1251
_reflns_number_gt                4709
_reflns_number_total             6460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1515.cif
_cod_data_source_block           I
_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               2012454
_cod_database_fobs_code          2012454