Visible-light-induced synthesis of polymers with versatile end groups mediated by organocobalt complexes
Liu, Xu; Tian, Lei; Wu, Zhenqiang; Zhao, Xianyuan; Wang, Zikuan; Yu, Donggeng; Fu, Xuefeng; Polym. Chem.  (2017) –; doi:10.1039/C7PY01086A

data_1546768
_publ_section_title
;
 Visible-light-induced synthesis of polymers with versatile end groups
 mediated by organocobalt complexes
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY01086A
_journal_year                    2017
_chemical_formula_moiety         'C42 H56 Co N3 O4'
_chemical_formula_sum            'C42 H56 Co N3 O4'
_chemical_formula_weight         725.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-10-18 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.40(3)
_cell_angle_beta                 104.50(3)
_cell_angle_gamma                106.39(3)
_cell_formula_units_Z            2
_cell_length_a                   10.733(2)
_cell_length_b                   12.501(3)
_cell_length_c                   17.319(4)
_cell_measurement_reflns_used    7406
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4834
_cell_measurement_theta_min      1.2234
_cell_volume                     2142.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 40.0153
              2theta: -20.3470
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 40.0153
              2theta: -20.3470
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0457
_diffrn_orient_matrix_UB_12      0.0048
_diffrn_orient_matrix_UB_13      -0.0899
_diffrn_orient_matrix_UB_21      -0.0384
_diffrn_orient_matrix_UB_22      -0.0546
_diffrn_orient_matrix_UB_23      -0.0510
_diffrn_orient_matrix_UB_31      -0.0309
_diffrn_orient_matrix_UB_32      0.0404
_diffrn_orient_matrix_UB_33      -0.0320
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19252
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9716
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0523P)^2^+5.0974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8764
_reflns_number_total             9716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py01086a2.cif
_cod_data_source_block           mx3839_sq
_cod_original_cell_volume        2142.4(9)
_cod_database_code               1546768
_diffrn_number_total             9718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H17C)=Sof(H17D)=Sof(H20C)=Sof(H20D)=Sof(C19B)=Sof(H19A)=Sof(H19B)=
 Sof(C16A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C21A)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(H20A)=Sof(H20B)=Sof(C16)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(C21)=Sof(C19)=Sof(H19C)=Sof(H19D)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17(H17C,H17D), C20(H20A,H20B), C20(H20C,H20D), C37(H37A,
 H37B), C18(H18A,H18B), C19B(H19A,H19B), C18A(H18C,H18D), C19(H19C,H19D)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C5(H5), C15(H15), C22(H22), C24(H24), C26(H26), C40(H40),
 C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_shelx_res_checksum              75085
_shelx_fab_checksum              45125
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'