Copolymerization of norbornene and butyl methacrylate at elevated temperatures by a single centre nickel catalyst bearing bulky bis(α-diimine) ligand with strong electron-withdrawing groups
He, Xiaohui; Deng, Yingjiao; Jiang, Xiong; Wang, Zijie; Yang, Yingping; Han, Zhilong; Chen, Defu; Polym. Chem. 8 (2017) 2390–; doi:10.1039/C7PY00081B

data_1545619
_publ_section_title
;
 Copolymerization of norbornene and butyl methacrylate at elevated
 temperatures by a single centre nickel catalyst bearing bulky
 bis(\a-diimine) ligand with strong electron-withdrawing groups
;
_journal_issue                   15
_journal_name_full               'Polym. Chem.'
_journal_page_first              2390
_journal_paper_doi               10.1039/C7PY00081B
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         '2(C56 H36 Br2 N8 Ni O8), Br4 Ni'
_chemical_formula_sum            'C112 H72 Br8 N16 Ni3 O16'
_chemical_formula_weight         2713.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.227(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.300(8)
_cell_length_b                   14.581(7)
_cell_length_c                   24.167(10)
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    273
_cell_measurement_theta_max      19.70
_cell_measurement_theta_min      2.96
_cell_volume                     6782(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      273
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19155
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        19.843
_diffrn_reflns_theta_max         19.843
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.7037.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1104P)^2^+75.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3800
_reflns_number_total             6102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py00081b2.cif
_cod_data_source_block           t_sq
_cod_depositor_comments          'Adding full bibliography for 1545619.cif.'
_cod_database_code               1545619
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
4. Others
 Sof(Br3A)=Sof(Br4A)=1-FVAR(1)
 Sof(Br3)=Sof(Br4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9), C30(H30), C37(H37)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C55(H55),
  C56(H56)
;
_shelx_fab_checksum              5743
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'