Facile access to diverse polyethylenes via neutral salicylaldiminato nickel catalysts
Li, Qiankun; Mu, Hongliang; Jian, Zhongbao; Polymer Chemistry 14 (2023) 3196–3202; doi:10.1039/D3PY00450C

data_1569359
_publ_section_title
;
 Facile access to diverse polyethylenes via neutral salicylaldiminato
 nickel catalysts
;
_journal_issue                   27
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3196
_journal_page_last               3202
_journal_paper_doi               10.1039/D3PY00450C
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H48 N2 Ni O'
_chemical_formula_sum            'C44 H48 N2 Ni O'
_chemical_formula_weight         679.55
_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
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-05 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.072(3)
_cell_angle_beta                 104.783(2)
_cell_angle_gamma                108.198(2)
_cell_formula_units_Z            4
_cell_length_a                   14.0027(10)
_cell_length_b                   15.4287(13)
_cell_length_c                   20.8968(18)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.662
_cell_measurement_theta_min      2.368
_cell_volume                     3936.5(6)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         21343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0542P)^2^+2.5728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14126
_reflns_number_total             21343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00450c2.cif
_cod_data_source_block           mo_2022092001_0m_sq
_cod_depositor_comments          'Adding full bibliography for 1569359.cif.'
_cod_database_code               1569359
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.858
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C74(H74), C61(H61), C53(H53), C9(H9), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C66(H66), C32(H32), C63(H63), C43(H43), C57(H57),
 C68(H68), C29(H29), C76(H76), C35(H35), C33(H33), C37(H37), C56(H56), C87(H87),
  C55(H55), C34(H34), C42(H42), C38(H38), C13(H13), C82(H82), C81(H81),
 C40(H40), C86(H86), C41(H41), C11(H11), C1(H1), C5(H5), C12(H12), C77(H77),
 C49(H49), C45(H45), C85(H85), C2(H2), C84(H84), C79(H79), C78(H78), C4(H4),
 C3(H3), C48(H48), C47(H47), C46(H46)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C6(H6A,H6B,H6C), C60(H60A,H60B,H60C), C26(H26A,H26B,
 H26C), C52(H52A,H52B,H52C), C72(H72A,H72B,H72C), C51(H51A,H51B,H51C), C62(H62A,
 H62B,H62C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C),
 C73(H73A,H73B,H73C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C7(H7A,H7B,H7C),
  C71(H71A,H71B,H71C)
;
_shelx_res_checksum              20273
_shelx_hkl_checksum              101
_shelx_fab_checksum              39310
_olex2_submission_special_instructions 'No special instructions were received'