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_1558168
_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 H52 Br2 F4 N2 Ni O'
_chemical_formula_sum            'C72 H52 Br2 F4 N2 Ni O'
_chemical_formula_weight         1255.68
_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             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                93.384(3)
_cell_angle_beta                 95.778(3)
_cell_angle_gamma                100.036(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6968(8)
_cell_length_b                   14.6139(10)
_cell_length_c                   20.2591(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.008
_cell_measurement_theta_min      3.080
_cell_volume                     3382.3(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23727
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        59.008
_diffrn_reflns_theta_max         59.008
_diffrn_reflns_theta_min         3.080
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7592.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0279P)^2^+6.8970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8630
_reflns_number_total             9503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00536c2.cif
_cod_data_source_block           cu_191123ahxq_0m_sq
_cod_depositor_comments
;Adding full bibliography for 1558167--1558168.cif.

 Adding full bibliography for 1558167--1558168.cif.
;
_cod_database_code               1558168
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.556
_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:
 C00S(H00S), C00V(H00V), C00Z(H00Z), C012(H012), C018(H018), C01S(H01T)
2.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01T(H01U), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C020(H020), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02D), C02B(H02E), C02C(H02F),
 C02F(H02J), C02G(H02K), C02H(H02L), C02I(H02M)
2.c Idealised Me refined as rotating group:
 C01E(H01B,H01E,H01F), C01R(H01L,H01R,H01S), C022(H02A,H02B,H02C), C02E(H02G,
 H02H,H02I)
;
_shelx_res_checksum              66144
_shelx_hkl_checksum              33331
_shelx_fab_checksum              63295
_olex2_submission_special_instructions 'No special instructions were received'