Targeted Construction of Light-Harvesting Metal-Organic Frameworks Featuring Efficient Host-Guest Energy Transfer.
Zhao, Xiaoyu; Song, Xiaoyu; Li, Yang; Chang, Ze; Chen, Long; ACS applied materials & interfaces 10 (2018) 5633–5640; doi:10.1021/acsami.7b17755

data_4514390
_publ_section_title
;
 Targeted Construction of Light-Harvesting Metal-Organic Frameworks
 Featuring Efficient Host-Guest Energy Transfer.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              5633
_journal_page_last               5640
_journal_paper_doi               10.1021/acsami.7b17755
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C140 H88 Cd4 N8 O16'
_chemical_formula_sum            'C140 H88 Cd4 N8 O16'
_chemical_formula_weight         2587.78
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_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.068(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.303(5)
_cell_length_b                   24.999(4)
_cell_length_c                   20.771(3)
_cell_measurement_reflns_used    20362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     19342(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  bruker-ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.193(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         29660
_refine_ls_number_restraints     2
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_refine_ls_R_factor_all          0.0480
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                25936
_reflns_number_total             29660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b17755_si_003.cif
_cod_data_source_block           TPPE-1,4-NDA-CdSO4
_cod_depositor_comments
'Adding full bibliography for 4514390--4514391.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4514390