Bis(N-acylated imidazolin-2-imine) nickel catalyzed norbornene copolymerization with methyl acrylate
Li, Yanqing; Zhang, Hu; Xiao, Ru; Cai, Zhengguo; Polymer Chemistry 11 (2020) 5542–5547; doi:10.1039/D0PY00857E

data_1558686
_publ_section_title
;
 Bis(N-acylated imidazolin-2-imine) nickel catalyzed norbornene
 copolymerization with methyl acrylate
;
_journal_issue                   34
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5542
_journal_page_last               5547
_journal_paper_doi               10.1039/D0PY00857E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C52 H52 N6 Ni O2'
_chemical_formula_sum            'C52 H52 N6 Ni O2'
_chemical_formula_weight         851.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                68.3340(10)
_cell_angle_beta                 89.5930(10)
_cell_angle_gamma                74.9630(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1027(2)
_cell_length_b                   12.8123(2)
_cell_length_c                   16.5909(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.928
_cell_measurement_theta_min      3.342
_cell_volume                     2107.87(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.02
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21795
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.927
_diffrn_reflns_theta_min         4.182
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1144 before and 0.0587 after correction. The Ratio of minimum to maximum transmission is 0.8089. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.2860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7057
_reflns_number_total             7938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00857e2.cif
_cod_data_source_block           20181203a_0m
_cod_depositor_comments
;Adding full bibliography for 1558683--1558686.cif.

 Adding full bibliography for 1558683--1558686.cif.
;
_cod_database_code               1558686
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.728
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C21(H21), C23(H23), C45(H45), C47(H47), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B),
 C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_shelx_res_checksum              96884
_olex2_submission_special_instructions 'No special instructions were received'