Self-immobilized catalysts for ethylene polymerization: neutral, single-component salicylaldiminato phenyl nickel(ii) complexes bearing allyl substituentsElectronic supplementary information (ESI) available. Synthesis and spectroscopic data for 5, spectroscopic data for 1‒4. See http://www.rsc.org/suppdata/cc/b1/b110258n/
Zhang, Dao; Jin, Guo-Xin; Hu, Ninghai; Chemical Communications  (2002) 574–; doi:10.1039/b110258n

data_7114320
_publ_section_title
;
 Self-immobilized catalysts for ethylene polymerization: neutral,
 single-component salicylaldiminato phenyl nickel(ii) complexes bearing
 allyl substituentsElectronic supplementary information (ESI) available.
 Synthesis and spectroscopic data for 5, spectroscopic data for 1--4. See
 http://www.rsc.org/suppdata/cc/b1/b110258n/
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              574
_journal_paper_doi               10.1039/b110258n
_journal_year                    2002
_chemical_formula_sum            'C48 H42 N Ni O P'
_chemical_formula_weight         738.51
_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
_cell_angle_alpha                101.01(3)
_cell_angle_beta                 100.84(3)
_cell_angle_gamma                92.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.481(4)
_cell_length_b                   9.610(2)
_cell_length_c                   22.451(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.81
_cell_measurement_theta_min      4.88
_cell_volume                     1964.0(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8568
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.5503
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.847
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0734
_refine_ls_wR_factor_obs         0.0665
_reflns_number_observed          3492
_reflns_number_total             6927
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110258n.txt
_cod_data_source_block           l085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114320