Polymerization of Ethylene by the Electrophilic Heteroscorpionate-Containing Complexes [TiCl3(bdmpza)] and [TiCl2(bdmpza){O(CH2)4Cl}] (bdmpza = Bis(3,5-dimethylpyrazol-1-yl)acetate)
Otero, A.; Fernández-Baeza, J.; Antiñolo, A.; Carrillo-Hermosilla, F.; Tejeda, J.; Díez-Barra, E.; Lara-Sanchez, A.; Sanchez-Barba, L.; López-Solera, I.; Ribeiro, M. R.; Campos, J. M.; Organometallics 20 (2001) 2428–; doi:10.1021/om0008777

data_4077241
_publ_section_title
;
 Polymerization of Ethylene by the Electrophilic
 Heteroscorpionate-Containing Complexes [TiCl3(bdmpza)] and
 [TiCl2(bdmpza){O(CH2)4Cl}] (bdmpza =
 Bis(3,5-dimethylpyrazol-1-yl)acetate)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2428
_journal_paper_doi               10.1021/om0008777
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C16 H23 Cl3 N4 O3 Ti'
_chemical_formula_weight         473.63
_chemical_name_systematic
; 
 ? 
;
_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                 100.47
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9870(10)
_cell_length_b                   16.2090(10)
_cell_length_c                   16.9960(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2163.7(3)
_computing_cell_refinement       'Npnius (control program)'
_computing_data_collection       'Nonius (control program)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'four circle diffractometer Nonius-Mach3'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.1131
_diffrn_reflns_av_sigmaI/netI    0.2881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5376
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2943
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                1761
_reflns_number_total             5208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0008777.cif
_cod_data_source_block           2
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077241