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_4343893
_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            'C56 H44 N10 O8 Zn2'
_chemical_formula_weight         1115.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7872(14)
_cell_length_b                   18.0304(13)
_cell_length_c                   7.0829(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2527.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0355
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21714
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.3268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                2472
_reflns_number_total             3148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00098_si_002.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      Pnma
_cod_database_code               4343893