Substituent Effects of the Backbone in α-Diimine Palladium Catalysts on Homo- and Copolymerization of Ethylene with Methyl Acrylate
Guo, Lihua; Gao, Haiyang; Guan, Qirui; Hu, Haibin; Deng, Juean; Liu, Jun; Liu, Fengshou; Wu, Qing; Organometallics 31 (2012) 6054–; doi:10.1021/om300380b

data_4078997
_publ_section_title
;
 Substituent Effects of the Backbone in \a-Diimine Palladium Catalysts on
 Homo- and Copolymerization of Ethylene with Methyl Acrylate
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6054
_journal_paper_doi               10.1021/om300380b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C71 H69 B F24 N2 O2 Pd'
_chemical_formula_weight         1555.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.844(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.532(3)
_cell_length_b                   14.8505(15)
_cell_length_c                   35.569(4)
_cell_measurement_temperature    173(2)
_cell_volume                     14425(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            85249
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         6.391
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1915
_refine_ls_number_reflns         31620
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3035
_refine_ls_wR_factor_ref         0.3725
_reflns_number_gt                14019
_reflns_number_total             31620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300380b.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        14424(3)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4078997