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_1548633
_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         'C27 H13 In N O8, 2(C3 H7 N O), 2(C H4 N0.5)'
_chemical_formula_sum            'C35 H35 In N4 O10'
_chemical_formula_weight         786.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                112.559(13)
_cell_angle_beta                 97.112(10)
_cell_angle_gamma                91.975(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8441(11)
_cell_length_b                   13.3787(18)
_cell_length_c                   13.8506(17)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2363
_cell_measurement_theta_min      2.9905
_cell_volume                     1664.9(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       bolck
_exptl_crystal_F_000             804
_exptl_transmission_factor_max   3.2
_exptl_transmission_factor_min   0.2
_refine_diff_density_max         3.104
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1081
_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^)+(0.1330P)^2^+8.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4737
_reflns_number_total             5847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac7b05088_si_002.cif
_cod_data_source_block           p170324g1_pl
_cod_database_code               1548633
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H9BB,H9BA,H9BC} of C9BA, {H3AC,H3AA,H3AB} of C3AA
 At 1.5 times of:
  {H10C,H10A,H10B} of C10, {H12C,H12A,H12B} of C12, {H6C,H6A,H6B} of C6, {H9A,
  H9B,H9C} of C9
2. Restrained distances
 C3AA-H3AB
 0.85 with sigma of 0.02
 H3AA-C3AA
 0.85 with sigma of 0.02
 H3AB-H3AC
 2 with sigma of 0.02
 C3AA-H3AC
 0.85 with sigma of 0.02
 H1AB-N1AA
 0.85 with sigma of 0.02
 H3AB-H1AB_$1
 2 with sigma of 0.02
 H3AC-H1AB_$1
 2 with sigma of 0.02
 H1AB-H3AA
 2 with sigma of 0.02
 C9BA-H9BC
 0.85 with sigma of 0.02
 H4AA-N4AA
 0.85 with sigma of 0.02
 H4AA-H9BA
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4AA) \\sim Ueq, Uanis(C9BA) \\sim Ueq: with sigma of 0.0005 and sigma
for terminal atoms of 0.0005
4. Others
 Fixed Sof: N1AA(0.5) N4AA(0.5)
5.a Riding coordinates:
 C3AA(H3AC,H3AA,H3AB), N1AA(H1AB), C9BA(H9BB,H9BA,H9BC), N4AA(H4AA)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4BA(H4BA), C6BA(H6BA), C0BA(H0BA), C1BA(H1BA), C1AA(H1AA),
 C0AA(H0AA), C19(H19), C20(H20), C2AA(H2AA), C7AA(H7AA), C5AA(H5AA), C6AA(H6AA),
  C11(H11), C1CA(H1CA)
5.c Idealised Me refined as rotating group:
 C10(H10C,H10A,H10B), C12(H12C,H12A,H12B), C6(H6C,H6A,H6B), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'