Photoactive metal-organic framework as a bifunctional material for 4-hydroxy-4'-nitrobiphenyl detection and photodegradation of methylene blue.
Xia, Lingling; Ni, Jiawen; Wu, Pengyan; Ma, Ju; Bao, Liang; Shi, Yanhui; Wang, Jian; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16551–16557; doi:10.1039/c8dt03278e

data_7047933
_publ_section_title
;
 Photoactive metal-organic framework as a bifunctional material for
 4-hydroxy-4'-nitrobiphenyl detection and photodegradation of methylene
 blue.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16551
_journal_page_last               16557
_journal_paper_doi               10.1039/c8dt03278e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C31 H16 Cd1.5 N3 O8.5'
_chemical_formula_weight         735.07
_chemical_name_common            Cd-TCAA
_chemical_name_systematic        Cd-TCAA
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7900(18)
_cell_length_b                   12.2532(9)
_cell_length_c                   18.9008(13)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.213
_cell_volume                     5886.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0778P)^2^+13.8009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4375
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03278e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7047933.cif.'
_cod_original_formula_sum        'C31 H16 Cd1.50 N3 O8.50'
_cod_database_code               7047933
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              10177