Development of Improved Amidoquinoline Polyolefin Catalysts with Ultrahigh Molecular Weight Capacity
Fontaine, Philip P.; Ueligger, Steve; Klosin, Jerzy; Hazari, Amaruka; Daller, Joe; Hou, Jianbo; Organometallics 34 (2015) 1354–; doi:10.1021/acs.organomet.5b00053

data_4087394
_publ_section_title
;
 Development of Improved Amidoquinoline Polyolefin Catalysts with
 Ultrahigh Molecular Weight Capacity
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1354
_journal_paper_doi               10.1021/acs.organomet.5b00053
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C25 H37 N5 Ti'
_chemical_formula_weight         455.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.5480(10)
_cell_angle_beta                 96.0730(10)
_cell_angle_gamma                101.1860(10)
_cell_formula_units_Z            8
_cell_length_a                   13.9968(2)
_cell_length_b                   14.0744(2)
_cell_length_c                   26.3453(5)
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_cell_volume                     5056.75(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            178438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         0.778
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         23244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.4796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20283
_reflns_number_total             23244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00053_si_002.cif
_cod_data_source_block           7-Ti(NMe2)3
_cod_depositor_comments
;

2020-07-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C100 H148 N20 Ti4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1821.98
_cod_database_code               4087394
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              21013
_shelx_hkl_checksum              61837