Robust Nanoporous Supramolecular Network Through Charge-Transfer Interaction.
Yang, Xiao-Dong; Chen, Ming; Zhu, Rui; Zhang, Jie; Chen, Banglin; ACS applied materials & interfaces 10 (2018) 43987–43992; doi:10.1021/acsami.8b14316

data_4515362
_publ_section_title
;
 Robust Nanoporous Supramolecular Network Through Charge-Transfer
 Interaction.
;
_journal_issue                   50
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              43987
_journal_page_last               43992
_journal_paper_doi               10.1021/acsami.8b14316
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C34 H36 Cd N2 O15'
_chemical_formula_sum            'C34 H36 Cd N2 O15'
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_cell_length_a                   59.930(2)
_cell_length_b                   59.930(2)
_cell_length_c                   6.7458(2)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.5708
_cell_measurement_theta_min      3.0390
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        'SHELXT 2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.4170
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       77
_diffrn_reflns_limit_k_min       -78
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            36676
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.096
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         11294
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7655
_reflns_number_total             11294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b14316_si_002.cif
_cod_data_source_block           PSN-Cd
_cod_original_cell_volume        20982.4(17)
_cod_database_code               4515362
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              83300
_shelx_hkl_checksum              52781
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