Selective Detection and Removal of Mercury Ion by Dual-Functionalized Metal-Organic Frameworks: Design-for-Purpose
Esrafili, Leili; gharib, maniya; Morsali, Ali; New Journal of Chemistry 43 (2019) 18079–18091; doi:10.1039/C9NJ03951A

data_7058909
_publ_section_title
;
 Selective Detection and Removal of Mercury Ion by Dual-Functionalized
 Metal-Organic Frameworks: Design-for-Purpose
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18079
_journal_page_last               18091
_journal_paper_doi               10.1039/C9NJ03951A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'C46 H30 Cu2 N4 O12, 2(C3 H7 N O), 0.65(C3 H7 N O), 0.60(C3 H7 N O)'
_chemical_formula_sum            'C56.15 H53.15 Cu2 N7.25 O15.65'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-17 deposited with the CCDC.    2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.623(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.7868(11)
_cell_length_c                   24.2833(18)
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    190(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         3.310
_diffrn_source                   MicroMax003_Mo
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_exptl_absorpt_correction_T_max  0.96
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_exptl_absorpt_process_details   'Reqab (Rigaku, 1998)'
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_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
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_refine_ls_number_restraints     671
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_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3461
_refine_ls_wR_factor_ref         0.3977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6030
_reflns_number_total             10959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03951a2.cif
_cod_data_source_block           ml20_twinned
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7058909
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67456