Steric Effects in the Aerobic Oxidation of π-Allylnickel(II) Complexes withN-Heterocyclic Carbenes
Dible, Benjamin R.; Sigman, Matthew S.; Inorganic Chemistry 45 (2006) 8430–8441; doi:10.1021/ic0612451

data_4333008
_publ_section_title
;
 Steric Effects in the Aerobic Oxidation of \p-Allylnickel(II) Complexes
 withN-Heterocyclic Carbenes
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8430
_journal_page_last               8441
_journal_paper_doi               10.1021/ic0612451
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C34 H32 Cl2 N4 Ni'
_chemical_formula_sum            'C34 H32 Cl2 N4 Ni'
_chemical_formula_weight         626.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 111.4776(16)
_cell_angle_gamma                102.8770(16)
_cell_formula_units_Z            2
_cell_length_a                   10.0381(2)
_cell_length_b                   12.4276(3)
_cell_length_c                   13.2040(5)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1483.49(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus 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  0.0360
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10438
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
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_refine_ls_extinction_coef       0.0072(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0392P)^2^+1.8321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                5025
_reflns_number_total             6647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0612451sup3.cif
_cod_data_source_block           mss021
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1483.48(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333008