Optically pure heterobimetallic helicates from self-assembly and click strategies.
Howson, Suzanne E.; Clarkson, Guy J.; Faulkner, Alan D.; Kaner, Rebecca A.; Whitmore, Michael J.; Scott, Peter; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14967–14981; doi:10.1039/c3dt51725j

data_7023657
_publ_section_title
;
 Optically pure heterobimetallic helicates from self-assembly and click
 strategies.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14967
_journal_page_last               14981
_journal_paper_doi               10.1039/c3dt51725j
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C72 H69 Cu Fe N15 O3, 2.67(Cl O4), 0.33(I3)'
_chemical_formula_sum            'C72 H69 Cl2.67 Cu Fe I N15 O13.68'
_chemical_formula_weight         1703.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5043(4)
_cell_length_b                   20.5043(4)
_cell_length_c                   20.5043(4)
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.56
_cell_measurement_theta_min      3.73
_cell_volume                     8620.5(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18683
_diffrn_reflns_theta_full        70.68
_diffrn_reflns_theta_max         70.68
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    5.757
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3475
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 2492 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                4035
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51725j.txt
_cod_data_source_block           mw3
_cod_original_cell_volume        8620.6(3)
_cod_original_sg_symbol_H-M      P2(1)3
_cod_database_code               7023657