Chirality transfer based on reversible C-C bond formation/breaking in nickel(II) complexes
Tatsuya Kawamoto; Narumi Suzuki; Takeshi Ono; Dafei Gong; Takumi Konno; Chem.Commun. 49 (2013) 668–; doi:10.1039/c2cc36332a

data_7108765
_publ_section_title
;
 Chirality transfer based on reversible C-C bond formation/breaking in
 nickel(II) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              668
_journal_paper_doi               10.1039/c2cc36332a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C32 H36 N2 Ni S2'
_chemical_formula_weight         571.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                111.045(18)
_cell_angle_beta                 100.23(2)
_cell_angle_gamma                107.71(2)
_cell_formula_units_Z            2
_cell_length_a                   10.401(7)
_cell_length_b                   11.832(6)
_cell_length_c                   13.163(8)
_cell_measurement_temperature    200(2)
_cell_volume                     1363.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13369
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.7952
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.643
_refine_ls_shift/su_mean         0.151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.8703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                4504
_reflns_number_total             10078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36332a.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        1363.2(14)
_cod_database_code               7108765