Multiple Efficient Fluorescence Emission from Cucurbit[10]uril-[Cd4Cl16]8‒Based Pillared Diamond Porous Supramolecular Frameworks.
Yao, Yu-Qing; Zhang, Ying-Jie; Zhang, Yun-Qian; Tao, Zhu; Ni, Xin-Long; Wei, Gang; ACS applied materials & interfaces 9 (2017) 40760–40765; doi:10.1021/acsami.7b15673

data_4514295
_publ_section_title
;
 Multiple Efficient Fluorescence Emission from
 Cucurbit[10]uril-[Cd4Cl16]8--Based Pillared Diamond Porous Supramolecular
 Frameworks.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              40760
_journal_page_last               40765
_journal_paper_doi               10.1021/acsami.7b15673
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety
'0.5(Cd4 Cl16), 0.5(C60 H60 N40 O20), Cl, 1.17(O)'
_chemical_formula_sum            'C30 H30 Cd2 Cl9 N20 O11.17'
_chemical_formula_weight         1393.25
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   38.586(6)
_cell_length_b                   38.586(6)
_cell_length_c                   29.661(6)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.244
_cell_measurement_theta_min      1.056
_cell_volume                     38245(11)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            178171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.056
_diffrn_source                   'Australian Synchrotron MX1'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.4359
_exptl_absorpt_correction_T_min  0.3637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8344.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       prism
_exptl_crystal_F_000             12390
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+63.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6951
_reflns_number_total             8744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b15673_si_001.cif
_cod_data_source_block           r-3m_sq
_cod_depositor_comments          'Adding full bibliography for 4514295.cif.'
_cod_original_cell_volume        38245(13)
_cod_database_code               4514295
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O2W(0.25) O3W(0.25) O1W(0.08333)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C12(H12), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B),
 C16(H16A,H16B)
;
_shelx_res_checksum              88261
_shelx_hkl_checksum              50514
_shelx_fab_checksum              51084
_olex2_submission_special_instructions 'No special instructions were received'