Interpenetration-Depended Luminescent Probe in Indium-Organic Frameworks for Selectively Detecting Nitrofurazone in Water.
Hou, Sheng-Li; Dong, Jie; Jiang, Xiao-Lei; Jiao, Zhuo-Hao; Wang, Chu-Ming; Zhao, Bin; Analytical chemistry  (2018) –; doi:10.1021/acs.analchem.7b05088

data_1548632
_publ_section_title
;
 Interpenetration-Depended Luminescent Probe in Indium-Organic Frameworks
 for Selectively Detecting Nitrofurazone in Water.
;
_journal_name_full               'Analytical chemistry'
_journal_paper_doi               10.1021/acs.analchem.7b05088
_journal_year                    2018
_chemical_formula_moiety         '0.06(C432 H224 In16 N16 O128)'
_chemical_formula_sum            'C27 H14 In N O8'
_chemical_formula_weight         595.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.706(2)
_cell_length_b                   34.190(8)
_cell_length_c                   45.370(11)
_cell_measurement_reflns_used    3346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.2
_cell_volume                     21261(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.3032
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            36363
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL 1 in Ama2 New: Fddd
CELL   13.7060   34.1900   45.3700     90.00     90.00     90.00
SPGR Fddd
Q101 0.067 0.250 0.124 !       1.00 eA-3
Q102 0.687 0.452 0.124 !       0.96 eA-3
C103 0.125 0.125 0.125 !       0.95 eA-3
C104 0.125 0.469 0.126 !       0.78 eA-3
C105 0.177 0.446 0.115 !       0.66 eA-3
C106 0.122 0.428 0.138 !       0.63 eA-3
Q107 0.124 0.273 0.122 !       0.62 eA-3
C108 1.002 0.259 0.022 !       0.61 eA-3
C109 0.125 0.126 0.180 !       0.61 eA-3
C110 0.924 0.007 0.213 !       0.60 eA-3
C111 0.161 0.309 0.026 !       0.59 eA-3
C112 0.212 0.461 0.120 !       0.59 eA-3
C113 0.124 0.280 0.222 !       0.58 eA-3
C114 0.075 0.264 0.024 !       0.58 eA-3
C115 0.516 0.299 0.099 !       0.57 eA-3
C116 0.328 0.037 0.032 !       0.56 eA-3
C117 0.999 0.501 0.094 !       0.55 eA-3
C118 0.194 0.431 0.101 !       0.54 eA-3
C119 0.985 0.241 0.041 !       0.53 eA-3
C120 0.217 0.484 0.131 !       0.52 eA-3
C121 0.665 0.299 0.111 !       0.51 eA-3
C122 0.097 0.109 0.197 !       0.50 eA-3
;
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.62
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.517
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             4651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac7b05088_si_003.cif
_cod_data_source_block           1_sq
_cod_database_code               1548632
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C3, O1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C9 \\sim C10 \\sim C13 \\sim C3 \\sim C14 \\sim C11 \\sim C5
\\sim C12 \\sim C4 \\sim C6 \\sim C15 \\sim C7 \\sim C8: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.0005
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C13(H13), C14(H14), C11(H11), N1(H1A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'