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_1516474
_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_absolute_configuration rm
_chemical_formula_sum            'C24 H43 N2 O Si Y'
_chemical_formula_weight         492.60
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 95.0930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4575(11)
_cell_length_b                   16.6903(13)
_cell_length_c                   10.4540(9)
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_cell_measurement_theta_min      2.31
_cell_volume                     2512.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.4340
_exptl_absorpt_correction_T_min  0.4132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+3.1750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                3674
_reflns_number_total             4410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma500740m_si_004.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516474--1516476.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1516474