M8L12 cubic cages with all facial delta or facial lamda configuration: effects of surface anions on the occupancy of the cage and anion exchange
Jing Yang; Xiao-Yong Chang; Kiu-Chor Sham; Shek-Man Yiu; Hoi-Lun Kwong; Chi-Ming Che; Chem.Commun. 52 (2016) 5981–; doi:

data_7119037
_publ_section_title
;
 M8L12 cubic cages with all facial delta or facial lamda configuration:
 effects of surface anions on the occupancy of the cage and anion exchange
;
_journal_name_full               Chem.Commun.
_journal_page_first              5981
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C240 H240 F39 Mn8 N84 P6.5'
_chemical_formula_weight         5682.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.6801(3)
_cell_length_b                   26.6801(3)
_cell_length_c                   26.6801(3)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5858
_cell_measurement_theta_min      3.3102
_cell_volume                     18991.6(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30228
_diffrn_reflns_theta_full        71.72
_diffrn_reflns_theta_max         71.72
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5833
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         2.196
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1287
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3681
_refine_ls_wR_factor_ref         0.3942
_reflns_number_gt                1742
_reflns_number_total             3103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01635a2.cif
_cod_data_source_block           022714a_jing
_cod_original_sg_symbol_H-M      Pn-3n
_cod_original_formula_sum        'C240 H240 F39 Mn8 N84 P6.50'
_cod_database_code               7119037