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_1548929
_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         'C96 H84 Br4 F44 N4 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H44 Br2 Cl2 F22 N2 Ni'
_chemical_formula_weight         1368.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_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
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_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.2129
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_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)
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_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            96348
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'I\mS  micro-focus sealed tube'
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_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.244
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00032(7)
_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   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         8583
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0995P)^2^+72.5411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6447
_reflns_number_total             8583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8py00201k2.cif
_cod_data_source_block           mo_ts299_merna_sq
_cod_depositor_comments
'Adding full bibliography for 1548928--1548929.cif.'
_cod_original_cell_volume        15454.9(18)
_cod_database_code               1548929
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              97788
_shelx_fab_checksum              36538