Ether-Substituted Group 4 Metallocene Complexes: Cytostatic Effects and Applications in Ethylene Polymerization
Ceballos-Torres, Jesús; Prashar, Sanjiv; Fajardo, Mariano; Chicca, Andrea; Gertsch, Jürg; Pinar, Ana B.; Gómez-Ruiz, Santiago; Organometallics 34 (2015) 2522–; doi:10.1021/om5012209

data_1518945
_publ_section_title
;
 Ether-Substituted Group 4 Metallocene Complexes: Cytostatic Effects and
 Applications in Ethylene Polymerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2522
_journal_paper_doi               10.1021/om5012209
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C14 H15 Cl O2 Ti'
_chemical_formula_weight         298.61
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.328(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5000(2)
_cell_length_b                   14.8600(5)
_cell_length_c                   13.9790(5)
_cell_measurement_reflns_used    8245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.662
_cell_measurement_theta_min      2.0173
_cell_volume                     1323.93(8)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
        (compiled Nov 29 2007,17:23:28)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
        (compiled Nov 29 2007,17:23:28)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
        (compiled Nov 29 2007,17:23:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1188
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w 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  0.1265
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            74651
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
        (compiled Nov 29 2007,17:23:28)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic shaped crystals'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                1604
_reflns_number_total             2711
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5012209_si_002.cif
_cod_data_source_block           p21n
_cod_depositor_comments
'Adding full bibliography for 1518944--1518945.cif.'
_cod_original_sg_symbol_H-M      'P 1 21 /n 1'
_cod_database_code               1518945