Stable dye-encapsulated indium‒organic framework as dual-emitting sensor for the detection of Hg2+/Cr2O72− and a wide range of nitro-compounds
Fu, Hong-Ru; Zhao, Ying; Xie, Tao; Han, Min-Le; Ma, Lu-Fang; Zang, Shuang-Quan; Journal of Materials Chemistry C 6 (2018) 6440–; doi:10.1039/C8TC01571F

data_7237329
_publ_section_title
;
 Stable dye-encapsulated indium--organic framework as dual-emitting sensor
 for the detection of Hg2+/Cr2O72&#x2212; and a wide range of
 nitro-compounds
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6440
_journal_paper_doi               10.1039/C8TC01571F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.25(C336 H192 In12 N16 O96)'
_chemical_formula_sum            'C84 H48 In3 N4 O24'
_chemical_formula_weight         1801.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.654(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3125(5)
_cell_length_b                   42.5673(11)
_cell_length_c                   12.9321(3)
_cell_measurement_reflns_used    29666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7250
_cell_measurement_theta_min      3.4040
_cell_volume                     11693.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1169
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82481
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.263
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       block
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0715
_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^)+(0.0585P)^2^+71.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7933
_reflns_number_total             10322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01571f2.cif
_cod_data_source_block           9_sqd
_cod_original_formula_sum        'C84 H48 In3 O24 N4'
_cod_database_code               7237329
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C17(H17), C10(H10), C9(H9), C31(H31), C12(H12), C41(H41),
 C20(H20), C19(H19), C13(H13), C30(H30), C23(H23), C40(H40), C37(H37), C3(H3),
 C6(H6), C4(H4), C38(H38), C33(H33), C24(H24), C34(H34), C27(H27), C26(H26)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'