Crystal structure of (5-ferrocenyl-2-hydroxy-benzenecarboxylato-O, O')titanocene(IV), (C~5~H~5~)Fe(C~12~H~7~O~3~)Ti(C~5~H~5~)~2~
Gao, Z.-W.; Wang, G.-F.; Gao, L.-X.; Zhang, C.-Y.; Wu, D.-H.; Yu, W.-R.; Liu, Z.-T.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 551–552; doi:

data_8101858
_publ_section_title
;
Crystal structure of (5-ferrocenyl-2-hydroxy-benzenecarboxylato-O,
O')titanocene(IV), (C~5~H~5~)Fe(C~12~H~7~O~3~)Ti(C~5~H~5~)~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              551
_journal_page_last               552
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C27 H22 Fe O3 Ti'
_chemical_formula_sum            'C27 H22 Fe O3 Ti'
_chemical_formula_weight         498.20
_chemical_melting_point          460
_chemical_name_common            '5-ferrocenylsalicylate titanocene'
_chemical_name_systematic
;
 (5-ferrocenyl-2-hydroxybenzenecarboxylato-O,O')titanocene(IV)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.752(4)
_cell_length_b                   12.180(4)
_cell_length_c                   12.468(3)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      14.59
_cell_measurement_theta_min      2.97
_cell_volume                     2086.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.1370
_diffrn_reflns_av_sigmaI/netI    0.2671
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8324
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.9022
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            greenish-black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                1347
_reflns_number_total             3754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1637.cff
_cod_data_source_block           xb0484
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2086.4(10)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C27 H22 Fe1 O3 Ti1'
_cod_database_code               8101858