Design and Synthesis of Molecules with Switchable Chirality via Formation and Cleavage of Metal-Ligand Coordination Bonds
Vadim A. Soloshonok; Hisanori Ueki; Jason L. Moore; Trevor K. Ellis; Journal of the American Chemical Society 129 (2007) 3512–3513; doi:10.1021/ja067995r

data_4109217
_publ_contact_author
; 
   Prof. Vadim A. Soloshonok 
   Department of Chemistry and Biochemistry
   University of Oklahoma 
   620 Parrington Oval, Room 208
   Norman, OK  73019-3051  USA 
;
_publ_contact_author_email       vadim@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_phone       1(405)3258279
_publ_section_title
;
 Design and Synthesis of Molecules with Switchable Chirality via Formation
 and Cleavage of Metal-Ligand Coordination Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3512
_journal_page_last               3513
_journal_paper_doi               10.1021/ja067995r
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C41 H37 N3 Ni O6'
_chemical_formula_weight         726.45
_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
_cell_angle_alpha                85.732(3)
_cell_angle_beta                 78.608(3)
_cell_angle_gamma                80.402(3)
_cell_formula_units_Z            2
_cell_length_a                   8.594(2)
_cell_length_b                   13.463(3)
_cell_length_c                   15.700(4)
_cell_measurement_reflns_used    7802
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.45
_cell_volume                     1754.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13945
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         1.54
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   Bruker(2001)SADABS,BrukerAXSInc.,Madison,WI
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       Rod
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.118
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2779
_reflns_number_gt                4891
_reflns_number_total             7397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067995rsi20061108_065139_2.cif
_cod_data_source_block           (S,S)/(R,R)-8a
_cod_original_cell_volume        1754.3(7)
_cod_database_code               4109217