A chirality rewriting cycle mediated by a dynamic cyclen-calcium complex
Hiroshi Ito; Hiroshi Tsukube; Satoshi Shinoda; Chem.Commun. 48 (2012) 10954–; doi:10.1039/c2cc35350d

data_7108538
_publ_section_title
;
 A chirality rewriting cycle mediated by a dynamic cyclen-calcium complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              10954
_journal_paper_doi               10.1039/c2cc35350d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C40 H50 Ca Cl4 I2 N10 O4'
_chemical_formula_weight         1170.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6703(10)
_cell_length_b                   21.1654(18)
_cell_length_c                   39.374(4)
_cell_measurement_reflns_used    15869
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      27.4706
_cell_measurement_theta_min      4.0276
_cell_volume                     9701.7(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type
;
'Mercury CCD (2x2 bin mode)'
;
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            36848
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HIGASHI, T., 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                7224
_reflns_number_total             10392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35350d.txt
_cod_data_source_block           2-Ca
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108538