Homochiral coordination cages assembled from dinuclear paddlewheel nodes and enantiopure ditopic ligands: syntheses, structures and catalysis.
Chen, Lianfen; Kang, Jian; Cui, Hao; Wang, Yingxia; Liu, Lan; Zhang, Li; Su, Cheng-Yong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12180–12188; doi:10.1039/c4dt03782k

data_7034277
_publ_section_title
;
 Homochiral coordination cages assembled from dinuclear paddlewheel nodes
 and enantiopure ditopic ligands: syntheses, structures and catalysis.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12180
_journal_page_last               12188
_journal_paper_doi               10.1039/c4dt03782k
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C72 H66 Cl2 Cu4 N8 O43'
_chemical_formula_weight         2056.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.9979(4)
_cell_length_b                   26.9979(4)
_cell_length_c                   13.0953(2)
_cell_measurement_reflns_used    20168
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.1910
_cell_measurement_theta_min      3.7640
_cell_volume                     8266.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38856
_diffrn_reflns_theta_full        64.90
_diffrn_reflns_theta_max         64.90
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+25.0326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                8939
_reflns_number_total             9279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03782k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7034276--7034279.cif.'
_cod_database_code               7034277