Luminescent Detection of Colchicine by a Unique Indium-Organic Framework in Water with High Sensitivity.
Jiang, Xiao-Lei; Hou, Sheng-Li; Jiao, Zhuo-Hao; Zhao, Bin; Analytical chemistry 91 (2019) 9754–9759; doi:10.1021/acs.analchem.9b01379

data_1552496
_publ_section_title
;
 Luminescent Detection of Colchicine by a Unique Indium-Organic Framework
 in Water with High Sensitivity.
;
_journal_issue                   15
_journal_name_full               'Analytical chemistry'
_journal_page_first              9754
_journal_page_last               9759
_journal_paper_doi               10.1021/acs.analchem.9b01379
_journal_volume                  91
_journal_year                    2019
_chemical_formula_moiety         'C44 H24 In N2 O8'
_chemical_formula_sum            'C44 H24 In N2 O8'
_chemical_formula_weight         823.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.078(6)
_cell_length_b                   22.581(5)
_cell_length_c                   30.471(6)
_cell_measurement_reflns_used    16573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.3580
_cell_measurement_theta_min      2.8530
_cell_volume                     20008(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0925
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            86553
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.323
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.547
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL 190625 in Pbcn #60
CELL   29.0780   22.5810   30.4710     90.00     90.00     90.00
SPGR Pbcn
Q101 0.147 0.369 0.471 !       3.08 eA-3
Q102 0.575 0.870 0.025 !       2.67 eA-3
C103 0.612 0.608 0.420 !       2.13 eA-3
Q104 0.387 0.121-0.001 !       2.06 eA-3
C105 0.946 0.530 0.103 !       2.05 eA-3
C106 0.109 0.016 0.070 !       2.01 eA-3
C107 0.166 0.144 0.447 !       1.86 eA-3
C108 0.179 0.184 0.438 !       1.80 eA-3
C109 0.704 0.685 0.096 !       1.77 eA-3
C110 0.329 0.639 0.414 !       1.63 eA-3
C111 0.907 0.527 0.093 !       1.59 eA-3
C112 0.367 0.651 0.072 !       1.49 eA-3
C113 0.866 0.081 0.412 !       1.49 eA-3
Q114 0.890 0.359 0.063 !       1.44 eA-3
C115 0.911 0.059 0.227 !       1.44 eA-3
C116 0.226 0.262 0.382 !       1.42 eA-3
C117 0.569 0.594 0.230 !       1.40 eA-3
C118 0.732 0.744 0.086 !       1.32 eA-3
C119 0.055 0.595 0.399 !       1.30 eA-3
C120 0.774 0.515 0.429 !       1.27 eA-3
C121 0.815 0.186 0.040 !       1.24 eA-3
C122 0.406 0.096 0.412 !       1.24 eA-3
C123 0.506 0.032 0.266 !       1.20 eA-3
C124 0.899 0.106 0.216 !       1.19 eA-3
C125 0.566 0.549 0.231 !       1.19 eA-3
C126 0.966 0.593 0.095 !       1.19 eA-3
C127 0.293 0.908 0.335 !       1.18 eA-3
C128 0.173 0.864 0.047 !       1.13 eA-3
C129 0.162 0.353 0.021 !       1.12 eA-3
C130 0.278 0.029 0.096 !       1.11 eA-3
C131 0.635 0.812 0.471 !       1.10 eA-3
C132 0.571 0.349 0.147 !       1.09 eA-3
C133 0.747 0.649 0.092 !       1.09 eA-3
C134 0.328 0.623 0.382 !       1.09 eA-3
C135 0.893 0.099 0.194 !       1.09 eA-3
C136 0.322 0.773 0.163 !       1.07 eA-3
C137 0.497 0.036 0.202 !       1.07 eA-3
C138 0.103 0.903 0.181 !       1.06 eA-3
C139 0.562 0.205 0.376 !       1.05 eA-3
C140 0.111 0.710 0.129 !       1.05 eA-3
C141 0.111 0.118 0.233 !       1.04 eA-3
C142 0.681 0.769 0.305 !       1.04 eA-3
C143 0.319 0.231 0.695 !       1.04 eA-3
C144 0.308 0.822 0.197 !       1.03 eA-3
C145 0.392 0.081 0.444 !       1.02 eA-3
C146 0.649 0.246 0.001 !       1.01 eA-3
C147 0.571 0.435 0.328 !       1.01 eA-3
C148 0.682 0.793 0.304 !       1.01 eA-3
C149 0.399 0.418 0.149 !       1.00 eA-3
C150 0.717 0.949 0.160 !       1.00 eA-3
C151 0.712 0.974 0.438 !       1.00 eA-3
C152 0.653 0.155 0.009 !       0.99 eA-3
C153 0.111 0.945 0.177 !       0.98 eA-3
C154 0.149 0.381 0.017 !       0.97 eA-3
C155 0.414 0.319 0.359 !       0.97 eA-3
C156 0.036 0.598 0.428 !       0.96 eA-3
C157 0.502 0.093 0.063 !       0.96 eA-3
C158 0.196 0.466 0.335 !       0.96 eA-3
C159 0.717 0.157 0.382 !       0.96 eA-3
C160 0.991 0.589 0.095 !       0.96 eA-3
C161 0.655 0.250 0.030 !       0.95 eA-3
C162 0.709 0.206 0.429 !       0.95 eA-3
C163 0.957 0.664 0.385 !       0.95 eA-3
C164 0.196 0.818 0.046 !       0.94 eA-3
C165 0.420 0.394 0.171 !       0.94 eA-3
C166 0.601 0.315 0.120 !       0.94 eA-3
C167 0.936 0.653 0.384 !       0.93 eA-3
C168 0.712 0.977 0.375 !       0.93 eA-3
C169 0.290 0.258 0.053 !       0.93 eA-3
C170 0.476 0.196 0.135 !       0.93 eA-3
C171 0.623 0.074 0.080 !       0.93 eA-3
C172 0.365 0.397 0.165 !       0.92 eA-3
C173 0.601 0.363 0.161 !       0.92 eA-3
C174 0.149 0.086 0.114 !       0.92 eA-3
C175 0.326 0.802 0.164 !       0.91 eA-3
C176 0.624 0.636 0.289 !       0.91 eA-3
C177 0.376 0.364 0.711 !       0.91 eA-3
C178 0.224 0.588 0.084 !       0.91 eA-3
C179 0.835 0.523 0.149 !       0.91 eA-3
C180 0.677 0.407 0.471 !       0.91 eA-3
C181 0.202 0.795 0.047 !       0.90 eA-3
C182 0.406 0.508 0.312 !       0.89 eA-3
C183 0.107 0.819 0.357 !       0.88 eA-3
C184 0.202 0.692 0.093 !       0.88 eA-3
C185 0.625 0.255 0.102 !       0.88 eA-3
C186 0.716 0.040 0.313 !       0.88 eA-3
C187 0.987 0.639 0.069 !       0.88 eA-3
C188 0.844 0.588 0.016 !       0.87 eA-3
C189 0.585 0.032 0.268 !       0.87 eA-3
C190 0.329 0.708 0.188 !       0.86 eA-3
C191 0.607 0.103 0.304 !       0.86 eA-3
C192 0.563 0.213 0.342 !       0.86 eA-3
C193 0.549 0.041 0.249 !       0.86 eA-3
C194 0.132 0.801 0.386 !       0.85 eA-3
C195 0.725 0.255 0.462 !       0.85 eA-3
C196 0.955 0.706 0.304 !       0.85 eA-3
C197 0.866 0.600 0.021 !       0.85 eA-3
C198 0.793 0.616 0.391 !       0.84 eA-3
C199 0.360 0.386 0.195 !       0.84 eA-3
;
_refine_diff_density_max         1.994
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         17438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2676
_refine_ls_wR_factor_ref         0.2998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10346
_reflns_number_total             17438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac9b01379_si_002.cif
_cod_data_source_block           190625_sq
_cod_original_cell_volume        20007(7)
_cod_database_code               1552496
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C26(H26), C11(H11), C9(H9), C41(H41), C4(H4), C14(H14), C3(H3),
 C38(H38), C7(H7), C31(H31), C34(H34), C23(H23), C32(H32), C17(H17), C20(H20),
 C15(H15), C25(H25), C6(H6), C18(H18), C29(H29), C35(H35), C40(H40), C28(H28)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'