Dinickel(II) Complexes of Bis(N-heterocyclic carbene) Ligands Containing [Ni2(μ-OH)] Cores as Highly Efficient Catalysts for the Coupling of Aryl Chlorides
Zhou, Yongbo; Xi, Zhenxing; Chen, Wanzhi; Wang, Daqi; Organometallics 27 (2008) 5911–; doi:10.1021/om800711g

data_4072259
_publ_section_title
;
 Dinickel(II) Complexes of Bis(N-heterocyclic carbene) Ligands Containing
 [Ni2(\m-OH)] Cores as Highly Efficient Catalysts for the Coupling of Aryl
 Chlorides
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5911
_journal_paper_doi               10.1021/om800711g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C30 H36 F12 N14 Ni2 P2'
_chemical_formula_weight         1000.09
_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                75.005(9)
_cell_angle_beta                 73.448(8)
_cell_angle_gamma                84.909(8)
_cell_formula_units_Z            1
_cell_length_a                   7.775(6)
_cell_length_b                   11.533(8)
_cell_length_c                   12.120(9)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.236
_cell_measurement_theta_min      2.716
_cell_volume                     1006.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5295
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                2744
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800711g_si_001.cif
_cod_data_source_block           070116g
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1006.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072259