Nickel and palladium complexes with fluorinated alkyl substituted α-diimine ligands for living/controlled olefin polymerization
Mundil, Robert; Sokolohorskyj, Anatolij; Hošek, Jan; Cvačka, Josef; Císařová, Ivana; Kvíčala, Jaroslav; Merna, Jan; Polymer Chemistry 9 (2018) 1234–; doi:10.1039/C8PY00201K

data_1548928
_publ_section_title
;
 Nickel and palladium complexes with fluorinated alkyl substituted
 \a-diimine ligands for living/controlled olefin polymerization
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1234
_journal_paper_doi               10.1039/C8PY00201K
_journal_volume                  9
_journal_year                    2018
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C40 H42 Br2 F22 N2 Ni'
_chemical_formula_sum            'C40 H42 Br2 F22 N2 Ni'
_chemical_formula_weight         1187.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-12-12 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1834(5)
_cell_length_b                   34.0491(13)
_cell_length_c                   10.3637(4)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4346
_cell_measurement_theta_min      2.4998
_cell_volume                     4652.1(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48252
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       bar
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+5.6059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4877
_reflns_number_total             5419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8py00201k2.cif
_cod_data_source_block           mo_ts195_merna
_cod_depositor_comments
'Adding full bibliography for 1548928--1548929.cif.'
_cod_database_code               1548928
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              62079