A Water-Stable Metal-Organic Framework for Highly Sensitive and Selective Sensing of Fe<sup>3+</sup> Ion.
Hou, Bing-Lei; Tian, Dan; Liu, Jiang; Dong, Long-Zhang; Li, Shun-Li; Li, Dong-Sheng; Lan, Ya-Qian; Inorganic chemistry 55 (2016) 10580–10586; doi:10.1021/acs.inorgchem.6b01809

data_4348903
_publ_section_title
;
 A Water-Stable Metal-Organic Framework for Highly Sensitive and Selective
 Sensing of Fe<sup>3+</sup> Ion.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10580
_journal_page_last               10586
_journal_paper_doi               10.1021/acs.inorgchem.6b01809
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.5(C144 H80 F48 N12 O36 Zn10)'
_chemical_formula_sum            'C72 H40 F24 N6 O19 Zn5'
_chemical_formula_weight         2076.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 124.636(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.896(4)
_cell_length_b                   7.3872(15)
_cell_length_c                   31.834(4)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.222
_cell_measurement_theta_min      4.692
_cell_volume                     4043.1(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25811
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.314
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2064
_platon_squeeze_details
;
;
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+14.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             7100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01809_si_002.cif
_cod_data_source_block           a_sx
_cod_database_code               4348903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.2
3.a Riding coordinates:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C31(H31), C32(H32),
  C34(H34), C35(H35)
;
_shelx_res_checksum              76417
_shelx_hkl_checksum              15369
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'