Heterochiral Triangulo Nickel Complex as Evidence of a Large Positive Nonlinear Effect in Catalysis
John S. Fossey; Ryosuke Matsubara; Hiroshi Kiyohara; Shū Kobayashi; Inorganic Chemistry 47 (2008) 781–783; doi:10.1021/ic7017727

data_4304298
_publ_contact_author_email       j.fossey@bath.ac.uk
_publ_contact_author_name        'John Fossey'
_publ_section_title
;
Heterochiral Triangulo Nickel Complex as Evidence of a Large Positive
Nonlinear Effect in Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              781
_journal_page_last               783
_journal_paper_doi               10.1021/ic7017727
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C84 H86 I6 N6 Ni3 O2 '
_chemical_formula_sum            'C84 H86 I6 N6 Ni3 O2'
_chemical_formula_weight         2149.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.77(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.35(3)
_cell_length_b                   20.157(15)
_cell_length_c                   17.666(18)
_cell_measurement_reflns_used    22411
_cell_measurement_temperature    97.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     8107(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35353
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4200.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.405
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         9060
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.403
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0370
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1028
_cod_data_source_file            ic7017727-file005.cif
_cod_data_source_block           '_RGK1226raplt'
_cod_original_cell_volume        8107(13)
_cod_original_formula_sum        'C84 H86 I6 N6 Ni3 O2 '
_cod_database_code               4304298