Comprehensive studies of the ligand electronic effect on unsymmetrical α-diimine nickel(ii) promoted ethylene (co)polymerizations
Hu, Xiaoqiang; Wang, Chaoqun; Jian, Zhongbao; Polymer Chemistry 11 (2020) 4005–4012; doi:10.1039/D0PY00536C

data_1558167
_publ_section_title
;
 Comprehensive studies of the ligand electronic effect on unsymmetrical
 \a-diimine nickel(ii) promoted ethylene (co)polymerizations
;
_journal_issue                   24
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4005
_journal_page_last               4012
_journal_paper_doi               10.1039/D0PY00536C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C72 H56 Br2 N2 Ni O, C H Cl3'
_chemical_formula_sum            'C73 H57 Br2 Cl3 N2 Ni O'
_chemical_formula_weight         1303.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-04 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.330(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3082(11)
_cell_length_b                   13.2167(6)
_cell_length_c                   19.6610(8)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.867
_cell_measurement_theta_min      5.368
_cell_volume                     6816.8(5)
_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      173.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30134
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        58.925
_diffrn_reflns_theta_max         58.925
_diffrn_reflns_theta_min         3.745
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.5629.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       needle
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.416
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0765P)^2^+17.6421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9109
_reflns_number_total             9623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00536c2.cif
_cod_data_source_block           cu_191106b_0m_sq
_cod_depositor_comments
;Adding full bibliography for 1558167--1558168.cif.

 Adding full bibliography for 1558167--1558168.cif.
;
_cod_database_code               1558167
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.568
_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:
 C00K(H00K), C00P(H00P), C00S(H00S), C00Y(H00Y), C018(H018), C01K(H2AA),
 C01P(H01S)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00U(H00U), C010(H010), C014(H014), C017(H017), C019(H019),
 C01A(H01D), C01B(H01E), C01D(H01F), C01E(H01G), C01F(H01H), C01G(H01I),
 C01H(H01J), C01I(H01K), C01J(H01L), C01L(H01M), C01M(H01N), C01N(H01O),
 C01Q(H01T), C01R(H01U), C01S(H01V), C01T(H01W), C01U(H01X), C01V(H01Y),
 C01X(H01), C01Y(H0AA), C01Z(H1AA), C020(H020), C021(H021), C022(H022),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02A), C02B(H02B)
2.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C013(H01A,H01B,H01C), C01O(H01P,H01Q,H01R), C01W(H01Z,H,
 HA)
;
_shelx_res_checksum              81154
_shelx_hkl_checksum              45840
_shelx_fab_checksum              720
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'