[η^5^,σ-3,3-Dimethyl-1-(2,3,4,5-tetramethylcyclopentadienyl)but-1-en-2-amino](η^5^-pentamethylcyclopentadienyl)titanium
Ellis, Dianne D.; Spek, Anthony L.; Acta Crystallographica Section C 56 (2000) 558–559; doi:10.1107/S0108270100002158

data_2010906
_publ_section_title
'[\h^5^,\s-3,3-Dimethyl-1-(2,3,4,5-tetramethylcyclopentadienyl)but-1-en-2-amino](\h^5^-pentamethylcyclopentadienyl)titanium'
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270100002158
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ti(C10 H15 )(C15 H23 N)]'
_chemical_formula_moiety         'C25 H38 N Ti'
_chemical_formula_sum            'C25 H38 N Ti'
_chemical_formula_weight         400.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.518(9)
_cell_length_b                   13.701(7)
_cell_length_c                   23.924(4)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      11.4
_cell_volume                     4561(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0589
_diffrn_reflns_av_sigmaI/netI    .0743
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .465
_refine_diff_density_min         -.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .0995
_refine_ls_R_factor_gt           .0555
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0616P)^2^+21.1265] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1616
_reflns_number_gt                2813
_reflns_number_total             4006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1577.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010906
_cod_database_fobs_code          2010906