Stereospecific catalytic precision polymerization of 2-vinylpyridine via rare earth metal-mediated group transfer polymerization with 2-methoxyethylamino-bis(phenolate)-yttrium complexes
Altenbuchner, P. T.; Adams, F.; Kronast, A.; Herdtweck, E.; Pöthig, A.; Rieger, B.; Polym. Chem. 6 (2015) 6796–; doi:10.1039/C5PY01146A

data_1529394
_publ_section_title
;
 Stereospecific catalytic precision polymerization of 2-vinylpyridine via
 rare earth metal-mediated group transfer polymerization with
 2-methoxyethylamino-bis(phenolate)-yttrium complexes
;
_journal_issue                   38
_journal_name_full               'Polym. Chem.'
_journal_page_first              6796
_journal_paper_doi               10.1039/C5PY01146A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C82 H114 N4 O6 Si4 Y2, 2(C7 H8)'
_chemical_formula_sum            'C96 H130 N4 O6 Si4 Y2'
_chemical_formula_weight         1726.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                82.3193(16)
_cell_angle_beta                 83.5313(13)
_cell_angle_gamma                77.9230(13)
_cell_formula_units_Z            1
_cell_length_a                   10.7741(3)
_cell_length_b                   13.3826(4)
_cell_length_c                   16.2750(5)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.3602
_cell_measurement_theta_min      2.4769
_cell_volume                     2265.39(12)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39534
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+2.1916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                7301
_reflns_number_total             8250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5py01146a2.cif
_cod_data_source_block           compound_1a
_cod_depositor_comments          'Adding full bibliography for 1529394.cif.'
_cod_database_code               1529394