Regulating the polyethylene microstructure by increasing steric crowding in naphthoxy imine-ligated Ni(ii) complexes
Birajdar, Rajkumar S.; Gonnade, Rajesh G.; Chikkali, Samir H.; Polymer Chemistry 15 (2024) 292–302; doi:10.1039/D3PY01010D

data_1570522
_publ_section_title
;
 Regulating the polyethylene microstructure by increasing steric crowding
 in naphthoxy imine-ligated Ni(ii) complexes
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              292
_journal_page_last               302
_journal_paper_doi               10.1039/D3PY01010D
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C69 H56 N Ni O2 P, 0.75(C10 H22)'
_chemical_formula_sum            'C76.5 H72.5 N Ni O2 P'
_chemical_formula_weight         1127.53
_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_method           SHELXL-2014/7
_audit_update_record
;
2023-07-29 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.298(5)
_cell_angle_beta                 101.650(6)
_cell_angle_gamma                92.667(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6428(18)
_cell_length_b                   16.779(2)
_cell_length_c                   18.282(3)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.54
_cell_volume                     2995.1(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27254
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_correction_T_min  0.4544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1195
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0728P)^2^+4.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9561
_reflns_number_total             11445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py01010d2.cif
_cod_data_source_block           mo_rsb_ni_0m_b
_cod_depositor_comments
'Adding full bibliography for 1570522--1570524.cif.'
_cod_original_formula_sum        'C76.50 H72.50 N Ni O2 P'
_cod_database_code               1570522
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              69275