Synthesis and Catalytic Activity in Suzuki Coupling of Nickel Complexes Bearingn-Butyl- and Triethoxysilylpropyl-Substituted NHC Ligands: Toward the Heterogenization of Molecular Catalysts
Oertel, Anna Magdalena; Ritleng, Vincent; Chetcuti, Michael J.; Organometallics 31 (2012) 2829–; doi:10.1021/om201101g

data_4077945
_publ_section_title
;
 Synthesis and Catalytic Activity in Suzuki Coupling of Nickel Complexes
 Bearingn-Butyl- and Triethoxysilylpropyl-Substituted NHC Ligands: Toward
 the Heterogenization of Molecular Catalysts
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2829
_journal_paper_doi               10.1021/om201101g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C21 H27 I N2 Ni'
_chemical_formula_sum            'C21 H27 I N2 Ni'
_chemical_formula_weight         493.06
_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
_audit_update_record
;
2011-11-07 # Formatted by publCIF
;
_cell_angle_alpha                102.649(4)
_cell_angle_beta                 106.289(4)
_cell_angle_gamma                109.100(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5246(5)
_cell_length_b                   11.9988(9)
_cell_length_c                   12.1499(9)
_cell_measurement_reflns_used    11419
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1058.98(14)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10120
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.77614
_exptl_absorpt_correction_T_min  0.62330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0555P)^2^+0.4932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                3412
_reflns_number_total             4819
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om201101g_si_001.cif
_cod_data_source_block           chet13
_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        1058.98(13)
_cod_database_code               4077945