Chromium Complexes withN,N,N-Tridentate Quinolinyl Anilido-Imine Ligand: Synthesis, Characterization, and Catalysis in Ethylene Polymerization
Hao, Zhiqiang; Xu, Bin; Gao, Wei; Han, Yuxi; Zeng, Guang; Zhang, Jingshun; Li, Guanghua; Mu, Ying; Organometallics 34 (2015) 2783–; doi:10.1021/acs.organomet.5b00247

data_4085893
_publ_section_title
;
 Chromium Complexes withN,N,N-Tridentate Quinolinyl Anilido-Imine Ligand:
 Synthesis, Characterization, and Catalysis in Ethylene Polymerization
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2783
_journal_paper_doi               10.1021/acs.organomet.5b00247
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C36 H44 Cl3 Cr Li N3 O2'
_chemical_formula_weight         716.03
_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
_cell_angle_alpha                87.2840(10)
_cell_angle_beta                 88.0820(10)
_cell_angle_gamma                66.8460(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4765(6)
_cell_length_b                   11.8921(6)
_cell_length_c                   14.2740(7)
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.31
_cell_volume                     1788.95(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      185(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.9130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0573P)^2^+1.0859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                5367
_reflns_number_total             6185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00247_si_001.cif
_cod_data_source_block           Complex_5c
_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/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085889--4085894.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085893