Core-First Synthesis of Three-Armed Star-Shaped Polymers by Rare Earth Metal-Mediated Group Transfer Polymerization
Pahl, Philipp; Schwarzenböck, Christina; Herz, Fabian A. D.; Soller, Benedikt S.; Jandl, Christian; Rieger, Bernhard; Macromolecules 50 (2017) 6569–; doi:10.1021/acs.macromol.7b01007

data_1554171
_publ_section_title
;
 Core-First Synthesis of Three-Armed Star-Shaped Polymers by Rare Earth
 Metal-Mediated Group Transfer Polymerization
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6569
_journal_paper_doi               10.1021/acs.macromol.7b01007
_journal_volume                  50
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C69 H78 N3 O3 Y3, C7 H8'
_chemical_formula_sum            'C76 H86 N3 O3 Y3'
_chemical_formula_weight         1356.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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   mixed
_cell_angle_alpha                78.1666(18)
_cell_angle_beta                 89.6646(17)
_cell_angle_gamma                88.2859(18)
_cell_formula_units_Z            2
_cell_length_a                   7.9941(4)
_cell_length_b                   19.5986(10)
_cell_length_c                   23.2344(12)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4253
_cell_measurement_theta_min      2.4689
_cell_volume                     3561.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106736
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.036
_platon_squeeze_details
;
The unit cell contains 2 disordered molecules of toluene on a special position
which were treated as a diffuse contribution to the overall scattering without
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.966
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         13036
_refine_ls_number_restraints     1488
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0573P)^2^+10.2615P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                11118
_reflns_number_total             13036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ma7b01007_si_003.cif
_cod_data_source_block           compound_10
_cod_database_code               1554171
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              45607
_shelx_hkl_checksum              49354
_shelx_fab_checksum              72953