Synthesis, Characterization, and Ethylene Polymerization Behavior of 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of the Nitro Group and Impurities on Catalytic Activity
Zhang, Liping; Hao, Xiang; Sun, Wen-Hua; Redshaw, Carl; ACS Catalysis 1 (2011) 1213–; doi:10.1021/cs200308b

data_4501468
_publ_section_title
;
 Synthesis, Characterization, and Ethylene Polymerization Behavior of
 8-(Nitroarylamino)-5,6,7-trihydroquinolylnickel Dichlorides: Influence of
 the Nitro Group and Impurities on Catalytic Activity
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              1213
_journal_paper_doi               10.1021/cs200308b
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C20 H23 Cl3 N3 Ni0.5 O2'
_chemical_formula_weight         473.12
_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                112.06(3)
_cell_angle_beta                 96.80(3)
_cell_angle_gamma                98.40(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1269(18)
_cell_length_b                   10.212(2)
_cell_length_c                   12.557(3)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4819
_cell_measurement_theta_min      1.7820
_cell_volume                     1053.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13000
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.8781
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.4607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                4283
_reflns_number_total             4801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs200308b_si_001.cif
_cod_data_source_block           Ni5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic 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        1053.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H23 Cl3 N3 Ni0.50 O2'
_cod_database_code               4501468