Chlorido(η^5^-cyclopentadienyl)bis(dimethylamido)titanium, [TiCl(η^5^-C~5~H~5~)(NMe~2~)~2~]
Chapin, Brette M.; Hughs, Lauren D.; Golen, James A.; Rheingold, Arnold L.; Johnson, Adam R.; Acta Crystallographica Section C 66 (2010) m191–m193; doi:10.1107/S0108270110023176

data_2017723
_publ_section_title
;
 Chlorido(\h^5^-cyclopentadienyl)bis(dimethylamido)titanium,
 [TiCl(\h^5^-C~5~H~5~)(NMe~2~)~2~]
;
_journal_coeditor_code           SF3132
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m191
_journal_page_last               m193
_journal_paper_doi               10.1107/S0108270110023176
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ti (C5 H5) (C2 H6 N1)2 Cl]'
_chemical_formula_moiety         'C9 H17 Cl N2 Ti'
_chemical_formula_sum            'C9 H17 Cl N2 Ti'
_chemical_formula_weight         236.60
_chemical_melting_point          336
_chemical_name_systematic
;
Chlorido(\h^5^-cyclopentadienyl)bis(dimethylamido)titanium
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3621(9)
_cell_length_b                   11.0618(10)
_cell_length_c                   11.5907(11)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.51
_cell_volume                     1163.37(19)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14937
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.8366
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0284P)^2^+0.6046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                1960
_reflns_number_total             2133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3132.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017723
_cod_database_fobs_code          2017723