Highly selective sensing of Fe<sup>3+</sup> by an anionic metal-organic framework containing uncoordinated nitrogen and carboxylate oxygen sites.
Chen, Chun-Hui; Wang, Xu-Sheng; Li, Lan; Huang, Yuan-Biao; Cao, Rong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3452–3458; doi:10.1039/c8dt00088c

data_7045448
_publ_section_title
;
 Highly selective sensing of Fe<sup>3+</sup> by an anionic metal-organic
 framework containing uncoordinated nitrogen and carboxylate oxygen sites.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3452
_journal_page_last               3458
_journal_paper_doi               10.1039/c8dt00088c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C108 H36 N24 O50 Zn9'
_chemical_formula_weight         3057.94
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.0598(4)
_cell_length_b                   45.0598(4)
_cell_length_c                   45.0598(4)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.5200
_cell_measurement_theta_min      3.8970
_cell_volume                     91488.8(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34380
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.202
_diffrn_reflns_theta_min         3.253
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_description       block
_exptl_crystal_F_000             24352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0845
_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^)+(0.1905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2972
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                2653
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00088c2.cif
_cod_data_source_block           FJI-C8
_cod_depositor_comments          'Adding full bibliography for 7045448.cif.'
_cod_original_cell_volume        91489(2)
_cod_database_code               7045448
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.    
The calculated free volume of FJI-C8 with removal of guest solvent molecules and disorder 
dimethyammonium cations is 61.1% by PLATON (1.8 Angstrom probe radius). We employed 
PLATON SQUEEZE to calculate the contribution to the contribution to the diffraction 
from the solvent region and thereby produced a set of solvent-free diffraction intensities. 
The final formula was calculated from TGA and  elemental analysis data.
;
_shelx_res_checksum              30645
_shelx_hkl_checksum              21108
_platon_squeeze_void_probe_radius 1.20