Intermetallic Communication in Titanium(IV) Ferrocenyldiketonates
Lea T. Dulatas; Seth N. Brown; Edema Ojomo; Bruce C. Noll; Matthew J. Cavo; Paul B. Holt; Matthew M. Wopperer; Inorganic Chemistry 48 (2009) 10789–10799; doi:10.1021/ic901683c

data_4303632
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Notre Dame
251 Nieuwland Science Hall
Notre Dame, IN 46556-5670
USA
;
_publ_contact_author_email       Seth.N.Brown.114@nd.edu
_publ_contact_author_fax         1(574)6316652
_publ_contact_author_name        'Professor Seth N. Brown'
_publ_contact_author_phone       1(574)6314659
_publ_section_title
;
Intermetallic Communication in Titanium(IV) Ferrocenyldiketonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10789
_journal_page_last               10799
_journal_paper_doi               10.1021/ic901683c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C52 H42 Fe2 O8 Ti'
_chemical_formula_sum            'C52 H42 Fe2 O8 Ti'
_chemical_formula_weight         954.46
_chemical_name_common            (Fc2Bob)Ti(OC6H4-2-OH)2
_chemical_name_systematic
;
 (2,2'-Biphenylbis(4-ferrocenyl-2,4-butanedionato))bis(2-
hydroxyphenoxy)titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.750(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6137(4)
_cell_length_b                   18.0630(5)
_cell_length_c                   18.0160(5)
_cell_measurement_reflns_used    7720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.26
_cell_volume                     4169.6(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77083
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

 Sheldrick, G. M. (2004) SADABS, University of G\"ottingen, Germany.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1968
_exptl_crystal_recrystallization_method
;
 Crystals were grown by vapor diffusion of pentane into benzene.
;
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.002
_refine_diff_density_min         -.465
_refine_diff_density_rms         .068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10421
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                8671
_reflns_number_total             10421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901683c_si_002_2.cif
_cod_data_source_block           leacat
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4303632