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_4304296
_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         'C28 H28 Br2 N2 Ni'
_chemical_formula_sum            'C28 H28 Br2 N2 Ni'
_chemical_formula_weight         611.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.33(5)
_cell_angle_beta                 98.04(6)
_cell_angle_gamma                113.25(5)
_cell_formula_units_Z            2
_cell_length_a                   9.173(14)
_cell_length_b                   11.163(14)
_cell_length_c                   13.81(2)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    99.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1284(3)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12316
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5704
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                2368
_reflns_number_total             5704
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7017727-file003.cif
_cod_data_source_block           publication_text
_cod_database_code               4304296