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_4515347
_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_sum            'C31 H20 N2 O4 Zn'
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_space_group_crystal_system      hexagonal
_space_group_IT_number           181
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_cell_angle_gamma                120
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_cell_length_c                   25.828(5)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    113
_cell_measurement_theta_max      25.4
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            63724
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.660
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_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1594P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2472
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3035
_reflns_number_total             4896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b17755_si_002.cif
_cod_data_source_block           MOF-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6314.3(18)
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_database_code               4515347
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              96169
_shelx_hkl_checksum              22977