Well-defined phosphino-phenolate neutral nickel(ii) catalysts for efficient (co)polymerization of norbornene and ethylene.
Zhang, Yan-Ping; Li, Wei-Wei; Li, Bai-Xiang; Mu, Hong-Liang; Li, Yue-Sheng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7382–7394; doi:10.1039/c5dt00074b

data_7034369
_publ_section_title
;
 Well-defined phosphino-phenolate neutral nickel(ii) catalysts for
 efficient (co)polymerization of norbornene and ethylene.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7382
_journal_page_last               7394
_journal_paper_doi               10.1039/c5dt00074b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C29 H38 N2 Ni O'
_chemical_formula_weight         489.32
_chemical_name_systematic
' (3-t-butyl-N-(2,6-diisopropylphenyl)salicylaldiminato)-methyl-pyridine-nickel'
_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
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.9720(10)
_cell_angle_beta                 99.1800(10)
_cell_angle_gamma                108.4000(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7278(6)
_cell_length_b                   11.8643(9)
_cell_length_c                   13.9859(10)
_cell_measurement_temperature    185(2)
_cell_volume                     1342.00(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7238
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                4326
_reflns_number_total             5145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00074b2.cif
_cod_data_source_block           zyp121
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034364--7034369.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034369