Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): a finite cyclic 1:1adduct with 2,2'-dipyridylamine
Zakaria, Choudhury M; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 58 (2002) m5–m7; doi:10.1107/S0108270101018844

data_2012463
_publ_section_title
;
 Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): a
 finite cyclic 1:1adduct with 2,2'-dipyridylamine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m5
_journal_page_last               m7
_journal_paper_doi               10.1107/S0108270101018844
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C36 H30 Fe O2, C10 H9 N3'
_chemical_formula_sum            'C46 H39 Fe N3 O2'
_chemical_formula_weight         721.65
_chemical_name_systematic
;
Ferrocene-1,1'-diylbis(diphenylmethanol)--2,2'-dipyridylamine (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.6410(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.35070(10)
_cell_length_b                   16.8198(2)
_cell_length_c                   17.6306(2)
_cell_measurement_reflns_used    8310
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.69
_cell_volume                     3626.80(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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 .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  Kappa-CCD
_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'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32220
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .460
_exptl_absorpt_correction_T_max  .8744
_exptl_absorpt_correction_T_min  .8557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .30
_refine_diff_density_max         .340
_refine_diff_density_min         -.360
_refine_ls_extinction_coef       .0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .0446
_refine_ls_R_factor_gt           .0363
_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^)+(0.0352P)^2^+2.0419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0896
_refine_ls_wR_factor_ref         .0948
_reflns_number_gt                7142
_reflns_number_total             8294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1523.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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012463
_cod_database_fobs_code          2012463