Diastereoselective synthesis of O symmetric heterometallic cubic cages
Yang, Yang; Jia, Jian-Hua; Pei, Xiao-Li; Zheng, Hao; Nan, Zi-Ang; Wang, Quan-Ming; Chemical Communications (Cambridge, United Kingdom) 51 (2015) 3804–3807; doi:10.1039/c5cc00087d

data_7116593
_publ_section_title
;
 Diastereoselective synthesis of O symmetric heterometallic cubic cages
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3804
_journal_page_last               3807
_journal_paper_doi               10.1039/c5cc00087d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C432 H360 B28 F112 N72 O0 Pd6 Zn8'
_chemical_formula_weight         10151.96
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   31.0248(10)
_cell_length_b                   31.0248(10)
_cell_length_c                   42.9572(17)
_cell_measurement_temperature    100.00(10)
_cell_volume                     35808(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            84155
_diffrn_reflns_theta_full        71.81
_diffrn_reflns_theta_max         71.81
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             10240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.386
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         22914
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0986
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2846
_refine_ls_wR_factor_ref         0.3192
_reflns_number_gt                15153
_reflns_number_total             22914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00087d2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7116593