Two Amino-Decorated Metal-Organic Frameworks for Highly Selective and Quantitatively Sensing of Hg(II) and Cr(VI) in Aqueous Solution.
Wen, Lili; Zheng, Xiaofang; Lv, Kangle; Wang, Chenggang; Xu, Xiaoyue; Inorganic chemistry 54 (2015) 7133–7135; doi:10.1021/acs.inorgchem.5b00098

data_4343894
_publ_section_title
;
 Two Amino-Decorated Metal-Organic Frameworks for Highly Selective and
 Quantitatively Sensing of Hg(II) and Cr(VI) in Aqueous Solution.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7133
_journal_page_last               7135
_journal_paper_doi               10.1021/acs.inorgchem.5b00098
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C23 H16 Cd N7 O4'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
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_computing_molecular_graphics    SHELXTL
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_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
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_platon_squeeze_details
;
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_refine_diff_density_max         1.425
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_refine_ls_number_reflns         8062
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_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                5367
_reflns_number_total             8062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00098_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343893--4343894.cif.
;
_cod_original_cell_volume        6734.4(13)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4343894