Sequence and Regularity Controlled Coordination Copolymerization of Butadiene and Styrene: Strategy and Mechanism
Lin, Fei; Wang, Meiyan; Pan, Yupeng; Tang, Tao; Cui, Dongmei; Liu, Bo; Macromolecules 50 (2017) 849–; doi:10.1021/acs.macromol.6b02413

data_1545420
_publ_section_title
;
 Sequence and Regularity Controlled Coordination Copolymerization of
 Butadiene and Styrene: Strategy and Mechanism
;
_journal_issue                   3
_journal_name_full               Macromolecules
_journal_page_first              849
_journal_paper_doi               10.1021/acs.macromol.6b02413
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C31 H44 N O Sc Si2'
_chemical_formula_weight         547.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.289(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3221(8)
_cell_length_b                   14.4831(12)
_cell_length_c                   11.7790(10)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.62
_cell_volume                     1569.5(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8547
_diffrn_reflns_point_group_measured_fraction_full 0.645
_diffrn_reflns_point_group_measured_fraction_max 0.634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.125
_diffrn_reflns_theta_min         1.406
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.2671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.270
_reflns_Friedel_fraction_full    0.290
_reflns_Friedel_fraction_max     0.270
_reflns_number_gt                2967
_reflns_number_total             3966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma6b02413_si_004.cif
_cod_data_source_block           007
_cod_database_code               1545420
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2014-3
_shelx_res_checksum              6599
_shelx_hkl_checksum              56949