Cationic Tropidinyl Scandium Catalyst: A Perfectly Acceptable Substitute for Cationic Half-Sandwich Scandium Catalysts incis-1,4-Polymerization of Isoprene and Copolymerization with Norbornene
Liu, Siqian; Du, Gaixia; He, Jianyun; Long, Yingyun; Zhang, Shaowen; Li, Xiaofang; Macromolecules 47 (2014) 3567–; doi:10.1021/ma500740m

data_1516476
_publ_section_title
;
 Cationic Tropidinyl Scandium Catalyst: A Perfectly Acceptable Substitute
 for Cationic Half-Sandwich Scandium Catalysts incis-1,4-Polymerization of
 Isoprene and Copolymerization with Norbornene
;
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              3567
_journal_paper_doi               10.1021/ma500740m
_journal_volume                  47
_journal_year                    2014
_chemical_formula_sum            'C32 H62 Lu2 N2 O2 Si2'
_chemical_formula_weight         912.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.256(2)
_cell_length_b                   10.1640(10)
_cell_length_c                   18.2180(18)
_cell_measurement_temperature    173(2)
_cell_volume                     3565.6(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24520
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         5.587
_exptl_absorpt_coefficient_mu    5.601
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.420
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.510(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+6.0782P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                8002
_reflns_number_total             8722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma500740m_si_003.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
Adding full bibliography for 1516474--1516476.cif.

2019-03-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H31 Lu N O Si'
_cod_original_formula_weight         456.48
_cod_original_formula_units_Z            8
_cod_original_cell_volume        3565.7(6)
_cod_database_code               1516476
_shelx_estimated_absorpt_t_min   0.187
_shelx_estimated_absorpt_t_max   0.202
_shelxl_version_number           2013-2
_shelx_res_checksum              61397
_shelx_hkl_checksum              39258