Synthesis, characterization and ethylene oligomerization behavior of 2-benzoimidazol-8-ethoxyquinolylnickel dihalides
Liu, Hao; Zhang, Liping; Chen, Langqiu; Redshaw, Carl; Li, Yan; Sun, Wen-Hua; Dalton Transactions 40 (2011) 2614–; doi:10.1039/c0dt01331e

data_7014955
_publ_section_title
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 Synthesis, characterization and ethylene oligomerization behavior of
 2-benzoimidazol-8-ethoxyquinolylnickel dihalides
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2614
_journal_paper_doi               10.1039/c0dt01331e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C20 H20 Cl2 N3 Ni O2'
_chemical_formula_weight         464.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.28(3)
_cell_angle_beta                 73.28(3)
_cell_angle_gamma                64.71(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6203(19)
_cell_length_b                   10.122(2)
_cell_length_c                   11.824(2)
_cell_measurement_reflns_used    2957
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4779
_cell_measurement_theta_min      1.8031
_cell_volume                     994.4(4)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12256
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.719
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0648P)^2^+1.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                4075
_reflns_number_total             4530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01331E.TXT
_cod_data_source_block           C1
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        994.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014955