Molecular Structures of EtTiCl3and EtTiCl3(dmpe) (dmpe = Me2PCH2CH2PMe2): New Insights into β-Agostic Bonding
Scherer, Wolfgang; Priermeier, Thomas; Haaland, Arne; Volden, Hans Vidar; McGrady, G. Sean; Downs, Anthony J.; Boese, Roland; Bläser, Dieter; Organometallics 17 (1998) 4406–; doi:10.1021/om980233n

data_4078400
_publ_contact_author
;                                                                               
Dr. Wolfgang Scherer                                                            
Anorganisch-chemisches Institut der                                             
Technischen Universit\"at M\"unchen                                             
Lichtenbergstrasse 4                                                            
D-85747 Garching                                                                
Germany                                                                         
;
_publ_section_title
;
 Molecular Structures of EtTiCl3and EtTiCl3(dmpe) (dmpe =
 Me2PCH2CH2PMe2):&#x00A0; New Insights into \b-Agostic Bonding
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4406
_journal_paper_doi               10.1021/om980233n
_journal_volume                  17
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C8 H21 Ti1 Cl3 P2 '
_chemical_formula_sum            'C8 H21 Cl3 P2 Ti'
_chemical_formula_weight         333.4
_chemical_name_systematic
;
 ?
;
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             97-03-11
_audit_creation_method           CRYSTALS
_audit_update_record
;                                                                               
     97-03-11    Updated by the Author  Thomas Priermeier                       
     97-04-18    Updated by the Author  Thomas Priermeier                       
     98-05-29    Updated by the Author  Thomas Priermeier                       
;
_cell_angle_alpha                90.000
_cell_angle_beta                 91.634(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4.0
_cell_length_a                   7.8095(6)
_cell_length_b                   16.0799(9)
_cell_length_c                   11.8014(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    105(1)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      10.25
_cell_volume                     1481.37(17)
_computing_cell_refinement       ' IPDS software (STOE, 1994)'
_computing_data_collection       ' IPDS software (STOE, 1994)'
_computing_data_reduction        ' IPDS software (STOE, 1994), CRYSTALS'
_computing_molecular_graphics    'PLATON (Spek, 1995) '
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS '
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      105(1)
_diffrn_measurement_device       'STOE IPDS image plate '
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius Mo rotating anode FR591'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16334
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.30
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.9791
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3205
_refine_ls_R_factor_obs          0.0288
_refine_ls_shift/esd_max         0.000325
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0180
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          3205
_reflns_number_total             3205
_reflns_observed_criterion       0.00
_cod_data_source_file            om980233n.cif
_cod_data_source_block           global
_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.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' 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:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1481.37
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C8 H21 Ti1 Cl3 P2 '
_cod_database_code               4078400