Influence of intramolecular π‒π and H-bonding interactions on pyrazolylimine nickel-catalyzed ethylene polymerization and co-polymerization
Sun, Yao; Chi, Mingjun; Bashir, Muhammad Sohail; Wang, Yusong; Qasim, Muhammad; New Journal of Chemistry 45 (2021) 13280–13285; doi:10.1039/D1NJ02437J

data_7060771
_publ_section_title
;
 Influence of intramolecular \p--\p and H-bonding interactions on
 pyrazolylimine nickel-catalyzed ethylene polymerization and
 co-polymerization
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13280
_journal_page_last               13285
_journal_paper_doi               10.1039/D1NJ02437J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C45 H39 Br2 N3 Ni, C H2 Cl2'
_chemical_formula_sum            'C46 H41 Br2 Cl2 N3 Ni'
_chemical_formula_weight         925.25
_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             2020-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                76.356(2)
_cell_angle_beta                 77.471(2)
_cell_angle_gamma                67.677(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6967(5)
_cell_length_b                   11.2561(7)
_cell_length_c                   21.1250(12)
_cell_measurement_reflns_used    6427
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.410
_cell_measurement_theta_min      2.370
_cell_volume                     2051.8(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23740
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.508
_diffrn_reflns_theta_min         1.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1272 before and 0.0754 after correction. The Ratio of minimum to maximum transmission is 0.7026. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0390P)^2^+4.4830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5899
_reflns_number_total             8403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02437j2.cif
_cod_data_source_block           0925cmjch3ch3_0m
_cod_depositor_comments          'Adding full bibliography for 7060771.cif.'
_cod_database_code               7060771
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.698
_olex2_refinement_description
;
1. Others
 Fixed Sof: C47(0.6) H47A(0.6) H47B(0.6) C46(0.4) H46A(0.4) H46B(0.4)
 Fixed Uiso: H21(0.023) H17(0.023) H7(0.026) H15(0.025) H23(0.027) H27(0.032)
 H40(0.028) H43(0.031) H24(0.031) H13(0.03) H29(0.035) H25(0.036) H33(0.037)
 H45A(0.043) H45B(0.043) H45C(0.043) H38(0.033) H36(0.03) H41A(0.044)
 H41B(0.044) H41C(0.044) H9(0.036) H20A(0.047) H20B(0.047) H20C(0.047)
 H39(0.032) H26(0.038) H37(0.034) H12(0.039) H10(0.041) H11(0.044) H32(0.048)
 H30(0.048) H31(0.056) H2(0.051) H1(0.047) H3(0.061) H5(0.085) H4(0.118)
 H47A(0.084) H47B(0.084) H46A(0.083) H46B(0.083)
 Fixed X: H21(0.474091) H17(0.368433) H7(0.481956) H15(0.363289) H23(0.431955)
 H27(0.209643) H40(0.912945) H43(0.931347) H24(0.232451) H13(0.60504)
 H29(0.653991) H25(0.021259) H33(0.636929) H45A(0.623052) H45B(0.652472)
 H45C(0.50847) H38(1.122288) H36(0.761336) H41A(1.075057) H41B(1.097183)
 H41C(1.004718) H9(0.712) H20A(0.312385) H20B(0.328607) H20C(0.179233)
 H39(1.100124) H26(0.009028) H37(0.951644) H12(0.847798) H10(0.955787)
 H11(1.023985) H32(0.850316) H30(0.867873) H31(0.965865) H2(-0.018935)
 H1(0.1841) H3(0.024277) H5(0.470798) H4(0.269428) H47A(0.804552) H47B(0.6442)
 H46A(0.764642) H46B(0.5885)
 Fixed Y: H21(0.423841) H17(0.303565) H7(0.774299) H15(0.606571) H23(0.12734)
 H27(0.48283) H40(0.351437) H43(0.730265) H24(0.059598) H13(0.634773)
 H29(0.181873) H25(0.202696) H33(0.268863) H45A(0.918908) H45B(0.800151)
 H45C(0.84047) H38(0.146228) H36(0.47754) H41A(0.478509) H41B(0.616811)
 H41C(0.586687) H9(0.794771) H20A(0.302259) H20B(0.414492) H20C(0.440525)
 H39(0.171771) H26(0.414665) H37(0.298841) H12(0.593054) H10(0.74983)
 H11(0.646914) H32(0.08675) H30(-0.00225) H31(-0.051021) H2(0.964475)
 H1(0.80852) H3(1.098737) H5(0.915055) H4(1.073247) H47A(0.198547)
 H47B(0.291901) H46A(0.119146) H46B(0.178857)
 Fixed Z: H21(0.87201) H17(0.755423) H7(0.698498) H15(0.609737) H23(0.861902)
 H27(0.913402) H40(0.844703) H43(0.878735) H24(0.917694) H13(0.548606)
 H29(0.768584) H25(0.972082) H33(0.945498) H45A(0.920651) H45B(0.981079)
 H45C(0.944821) H38(0.696487) H36(0.667437) H41A(0.793203) H41B(0.778124)
 H41C(0.733401) H9(0.674924) H20A(0.648704) H20B(0.58808) H20C(0.640943)
 H39(0.805522) H26(0.9689) H37(0.628663) H12(0.490717) H10(0.617259)
 H11(0.526116) H32(0.964996) H30(0.788327) H31(0.886756) H2(0.646796)
 H1(0.696099) H3(0.54794) H5(0.547172) H4(0.499796) H47A(0.618688)
 H47B(0.647054) H46A(0.535993) H46B(0.532899)
;
_olex2_submission_special_instructions 'No special instructions were received'