Amine‒imine palladium catalysts for living polymerization of ethylene and copolymerization of ethylene with methyl acrylate: incorporation of acrylate units into the main chain and branch end
Hu, Haibin; Chen, Darui; Gao, Haiyang; Zhong, Liu; Wu, Qing; Polym. Chem. 7 (2016) 529–; doi:10.1039/C5PY01743B

data_1540654
_publ_section_title
;
 Amine--imine palladium catalysts for living polymerization of ethylene
 and copolymerization of ethylene with methyl acrylate: incorporation of
 acrylate units into the main chain and branch end
;
_journal_issue                   3
_journal_name_full               'Polym. Chem.'
_journal_page_first              529
_journal_paper_doi               10.1039/C5PY01743B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C64 H62 B F24 N3 O0.5 Pd'
_chemical_formula_weight         1454.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.2350(10)
_cell_angle_beta                 98.4960(10)
_cell_angle_gamma                101.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1356(2)
_cell_length_b                   13.0597(2)
_cell_length_c                   22.3007(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3300.29(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48203
_diffrn_reflns_theta_full        24.67
_diffrn_reflns_theta_max         24.67
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.391
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         10990
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+11.9729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                10603
_reflns_number_total             10990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01743b2.cif
_cod_data_source_block           c1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540653--1540654.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64 H62 B F24 N3 O0.50 Pd'
_cod_database_code               1540654
_audit_block_doi                 10.5517/cc1k38tr