2,2'-Biphenylbis(η-cyclopentadienyl)titanium
Zhu, Y.; Shen, X.-M.; Acta Crystallographica Section C 52 (1996) 2422–2425; doi:10.1107/S0108270196001011

data_2005441
_publ_section_title
;
 2,2'-Biphenylbis(\h-cyclopentadienyl)titanium
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2422
_journal_page_last               2425
_journal_paper_doi               10.1107/S0108270196001011
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ti (C5 H5)2 (C12 H8)]'
_chemical_formula_sum            'C22 H18 Ti'
_chemical_formula_weight         330.29
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 87.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.531(4)
_cell_length_b                   13.224(2)
_cell_length_c                   22.633(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      36
_cell_measurement_theta_min      18
_cell_volume                     4944.2(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SDP
_computing_structure_solution
'SDP-Plus (B. A. Frenz & Associates Inc., 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6801
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        -2.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.36
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type
'empirical (\y scans) (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.49
_refine_ls_number_parameters     622
_refine_ls_number_reflns         4659
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.76
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          4464
_reflns_number_total             5945
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1327.cif
_cod_data_source_block           ab1327a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4944.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005441