A dual-functional indium‒organic framework towards organic pollutant decontamination via physically selective adsorption and chemical photodegradation
Li, Qing; Xue, Dong-Xu; Zhang, Yu-Feng; Zhang, Zong-Hui; Gao, Ziwei; Bai, Junfeng; Journal of Materials Chemistry A 5 (2017) 14182–; doi:10.1039/C7TA02216F

data_7236575
_publ_section_title
;
 A dual-functional indium--organic framework towards organic pollutant
 decontamination via physically selective adsorption and chemical
 photodegradation
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              14182
_journal_paper_doi               10.1039/C7TA02216F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C111.83 H58 In3 N8 O24'
_chemical_formula_sum            'C111.82 H58 In3 N8 O24'
_chemical_formula_weight         2242.00
_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
_audit_creation_date             2017-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.750(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.042(5)
_cell_length_b                   47.940(5)
_cell_length_c                   31.301(4)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.1
_cell_volume                     50048(11)
_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      153.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Request'
_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  0.1208
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            138272
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        20.879
_diffrn_reflns_theta_max         20.879
_diffrn_reflns_theta_min         2.134
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.595
_exptl_crystal_description       block
_exptl_crystal_F_000             8992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         2.581
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         25880
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1123
_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^)+(0.1867P)^2^+969.8330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2966
_refine_ls_wR_factor_ref         0.3320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18859
_reflns_number_total             25880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta02216f2.cif
_cod_data_source_block           p2
_cod_original_cell_volume        50048(10)
_cod_database_code               7236575
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.047) H5(0.052) H7(0.051) H3(0.067) H4(0.071) H7A(0.064)
 H10(0.054) H12(0.059) H14(0.053) H16(0.066) H17(0.049) H19(0.053) H20(0.057)
 H23(0.057) H24(0.06) H26(0.049) H27(0.052) H31(0.051) H32(0.064) H34(0.046)
 H35(0.048) H37(0.05) H39(0.058) H41(0.055) H43(0.059) H44(0.055) H46(0.067)
 H47(0.064) H51(0.047) H53(0.058) H54(0.046) H59(0.07) H60(0.065) H62(0.057)
 H63(0.055) H65(0.055) H67(0.051) H69(0.059) H71(0.049) H72(0.048) H74(0.058)
 H75(0.059) H79(0.066) H80(0.069) H82(0.062) H87(0.082) H91A(0.098) H91(0.098)
 H94(0.084) H96(0.086) H98(0.084) H100(0.113) H101(0.092) H103(0.1) H104(0.096)
 H107(0.091) H108(0.094) H110(0.099) H111(0.099)
 Fixed X: H2(0.4477) H5(0.6851) H7(0.2409) H3(0.3314) H4(0.3173) H7A(0.4354)
 H10(0.3688) H12(0.4537) H14(0.4687) H16(0.5206) H17(0.5821) H19(0.5697)
 H20(0.5057) H23(0.395) H24(0.363) H26(0.3388) H27(0.3653) H31(0.5223)
 H32(0.5681) H34(0.5277) H35(0.4785) H37(0.5815) H39(0.6651) H41(0.5973)
 H43(0.6682) H44(0.7031) H46(0.6881) H47(0.6544) H51(0.7181) H53(0.6635)
 H54(0.6188) H59(0.3572) H60(0.3207) H62(0.2585) H63(0.2962) H65(0.2625)
 H67(0.2134) H69(0.2565) H71(0.2134) H72(0.2077) H74(0.2411) H75(0.248)
 H79(0.1844) H80(0.1805) H82(0.2262) H87(0.4107) H91A(0.4226) H91(0.4115)
 H94(0.3709) H96(0.3179) H98(0.3527) H100(0.3345) H101(0.3181) H103(0.335)
 H104(0.3503) H107(0.2703) H108(0.2363) H110(0.3243) H111(0.3551)
 Fixed Y: H2(0.1876) H5(0.4568) H7(0.4865) H3(0.2346) H4(0.1881) H7A(0.2373)
 H10(0.1108) H12(0.0755) H14(0.1546) H16(0.075) H17(0.0751) H19(0.1568)
 H20(0.1564) H23(0.0559) H24(0.012) H26(0.0166) H27(0.0619) H31(0.3412)
 H32(0.3674) H34(0.4372) H35(0.411) H37(0.4045) H39(0.4663) H41(0.4435)
 H43(0.5077) H44(0.5379) H46(0.4828) H47(0.4529) H51(0.4532) H53(0.394)
 H54(0.3839) H59(0.3495) H60(0.3779) H62(0.4079) H63(0.3776) H65(0.3898)
 H67(0.4656) H69(0.4469) H71(0.3776) H72(0.3623) H74(0.4377) H75(0.4534)
 H79(0.5648) H80(0.5958) H82(0.5362) H87(0.2692) H91A(0.3525) H91(0.3528)
 H94(0.226) H96(0.2316) H98(0.3007) H100(0.1876) H101(0.1403) H103(0.1393)
 H104(0.1886) H107(0.2608) H108(0.2901) H110(0.3486) H111(0.3196)
 Fixed Z: H2(0.2292) H5(0.2605) H7(0.1321) H3(0.2754) H4(0.2424) H7A(0.2653)
 H10(0.1791) H12(0.1556) H14(0.204) H16(0.1965) H17(0.2055) H19(0.1664)
 H20(0.1601) H23(0.0923) H24(0.0709) H26(0.1813) H27(0.2002) H31(0.3108)
 H32(0.3019) H34(0.3346) H35(0.3393) H37(0.253) H39(0.3132) H41(0.3757)
 H43(0.3543) H44(0.4208) H46(0.5085) H47(0.4435) H51(0.1994) H53(0.0943)
 H54(0.1233) H59(0.1613) H60(0.0966) H62(0.1646) H63(0.2311) H65(0.0307) H67(-
 0.0218) H69(0.1218) H71(-0.0473) H72(-0.121) H74(-0.1444) H75(-0.0701)
 H79(0.0026) H80(0.058) H82(0.1658) H87(0.4661) H91A(0.4736) H91(0.4617)
 H94(0.5832) H96(0.6676) H98(0.626) H100(0.5598) H101(0.5522) H103(0.688)
 H104(0.6974) H107(0.6661) H108(0.6936) H110(0.7264) H111(0.6953)
;
_shelx_res_checksum              57579
_shelx_hkl_checksum              42176
_shelx_fab_checksum              78665
_olex2_submission_special_instructions 'No special instructions were received'