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_7108767
_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_moiety         'C32 H36 N2 Ni S2 '
_chemical_formula_sum            'C32 H36 N2 Ni S2'
_chemical_formula_weight         571.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.963(3)
_cell_length_b                   12.171(4)
_cell_length_c                   19.720(6)
_cell_measurement_reflns_used    15394
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2871.3(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27958
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2877 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.021(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6543
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.1377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                4638
_reflns_number_total             6543
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc36332a.txt
_cod_data_source_block           '_complex3'
_cod_original_cell_volume        2871.4(15)
_cod_original_formula_sum        'C32 H36 N2 Ni S2 '
_cod_database_code               7108767