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_7119035
_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_moiety         'C216 H237 N72 Zn8, 14(F6 Sb1)'
_chemical_formula_sum            'C216 H228 F96 N72 Sb16 Zn8'
_chemical_formula_weight         8127.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-11
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.8424(9)
_cell_length_b                   40.8424(9)
_cell_length_c                   40.8424(9)
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    100
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_volume                     68129(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            11183
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        49.128
_diffrn_reflns_theta_max         49.128
_diffrn_reflns_theta_min         1.873
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.392
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             31584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.825
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         11183
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1948P)^2^+648.5278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2969
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9657
_reflns_number_total             11183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01635a2.cif
_cod_data_source_block           cxy77
_cod_original_cell_volume        68129(5)
_cod_database_code               7119035
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb2-F3 = Sb2-F4 = Sb1-F4 = Sb1-F3
 1.86 with sigma of 0.02
 F3-F4
 2.65 with sigma of 0.04
 Sb1-F5 \\sim Sb1-F7 \\sim Sb1-F6 \\sim Sb1-F3 \\sim Sb1-F4 \\sim Sb2-F3 \\sim
Sb2-F4 \\sim Sb2-F1 \\sim Sb2-F2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N23 \\sim N24 \\sim C70 \\sim C71: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Sb1) = Uanis(Sb2)
Uanis(F6) = Uanis(F1) = Uanis(F7) = Uanis(F5) = Uanis(F3) = Uanis(F2) =
Uanis(F4)
4. Others
 Fixed Sof: F3(0.5) Sb2(0.16667) F1(0.16667) F2(0.16667) Sb1(0.16667) F5(0.5)
 F6(0.16667) F7(0.16667)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C24(H24A,H24B), C31(H31A,H31B), C49(H49A,H49B),
 C60(H60A,H60B), C67(H67A,H67B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C53(H53), C54(H54),
  C55(H55), C56(H56), C59(H59), C61(H61), C63(H63), C64(H64), C65(H65),
 C68(H68), C70(H70), C71(H71)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C34(H34A,H34B,
 H34C), C37(H37A,H37B,H37C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57C), C72(H72A,
 H72B,H72C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20