Multifunctional Indium Complexes with Fluorescent Sensing and Selective Adsorption Dye Properties
Zhang, Lijing; Bai, Fengying; Gao, Xue; Du, Ning; Xing, Yong Heng; Sun, Lixian; New J. Chem. 41 (2017) 6883–6892; doi:10.1039/C7NJ00680B

data_7056285
_publ_section_title
;
 Multifunctional Indium Complexes with Fluorescent Sensing and Selective
 Adsorption Dye Properties
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6883
_journal_page_last               6892
_journal_paper_doi               10.1039/C7NJ00680B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C4 Cl In O8, 3(H2 O), 2(C6 H6 N O2)'
_chemical_formula_sum            'C16 H18 Cl In N2 O15'
_chemical_formula_weight         628.59
_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             2017-02-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-02-26 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.630(5)
_cell_angle_beta                 93.584(4)
_cell_angle_gamma                95.062(5)
_cell_formula_units_Z            2
_cell_length_a                   8.729(3)
_cell_length_b                   11.511(4)
_cell_length_c                   11.634(4)
_cell_measurement_reflns_used    6368
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.064
_cell_measurement_theta_min      2.352
_cell_volume                     1122.3(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6327
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0615 before and 0.0195 after correction. The Ratio of minimum to maximum transmission is 0.8678. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0203(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0188P)^2^+0.5935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4306
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00680b2.cif
_cod_data_source_block           1
_cod_database_code               7056285
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.779
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12A), C13(H13), C14(H14)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12)
;
_shelx_res_checksum              1835
_olex2_submission_special_instructions 'No special instructions were received'