A Bifunctional β-Diiminate Zinc Catalyst with CO2/Epoxides Copolymerization and RAFT Polymerization Capacities for Versatile Block Copolymers Construction
Zhang, Yao-Yao; Yang, Guan-Wen; Wu, Guang-Peng; Macromolecules 51 (2018) 3640–; doi:10.1021/acs.macromol.8b00576

data_1552816
_publ_section_title
;
 A Bifunctional \b-Diiminate Zinc Catalyst with CO2/Epoxides
 Copolymerization and RAFT Polymerization Capacities for Versatile Block
 Copolymers Construction
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              3640
_journal_paper_doi               10.1021/acs.macromol.8b00576
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'C72 H76 F12 N4 O4 S6 Zn2'
_chemical_formula_sum            'C72 H76 F12 N4 O4 S6 Zn2'
_chemical_formula_weight         1612.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.823(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1209(16)
_cell_length_b                   17.852(2)
_cell_length_c                   15.2027(15)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    159.9
_cell_measurement_theta_max      29.3986
_cell_measurement_theta_min      3.1333
_cell_volume                     3648.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      159.9
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -86.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000   30.0000 77

  2 omega  -30.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000    0.0000 79

  3 omega   -7.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   84.0000 -136.0000 39
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0185579000
_diffrn_orient_matrix_UB_12      0.0334049000
_diffrn_orient_matrix_UB_13      0.0245667000
_diffrn_orient_matrix_UB_21      -0.0489506000
_diffrn_orient_matrix_UB_22      0.0102249000
_diffrn_orient_matrix_UB_23      -0.0013456000
_diffrn_orient_matrix_UB_31      0.0062756000
_diffrn_orient_matrix_UB_32      -0.0189965000
_diffrn_orient_matrix_UB_33      0.0423566000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6664
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.140
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0834
_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^)+(0.0665P)^2^+22.9235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5385
_reflns_number_total             6664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00576_si_002.cif
_cod_data_source_block           BDI_Zn_BSTP_tw
_cod_original_cell_volume        3648.4(7)
_cod_database_code               1552816
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O S Zn'
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.664
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.682(4)
 0.318(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C22(H22A,H22B), C24(H24A,H24B), C32(H32A,
 H32B), C34(H34A,H34B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19), C20(H20), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C)
;
_shelx_res_checksum              23688
_shelx_hkl_checksum              60110
_olex2_submission_special_instructions 'No special instructions were received'