A cadmium(ii)-based metal‒organic framework for selective trace detection of nitroaniline isomers and photocatalytic degradation of methylene blue in neutral aqueous solution
Wu, Pengyan; Liu, Yanhong; Li, Yang; Jiang, Min; Li, Xiu-ling; Shi, Yanhui; Wang, Jian; Journal of Materials Chemistry A 4 (2016) 16349–; doi:10.1039/C6TA06997E

data_7236353
_publ_section_title
;
 A cadmium(ii)-based metal--organic framework for selective trace
 detection of nitroaniline isomers and photocatalytic degradation of
 methylene blue in neutral aqueous solution
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16349
_journal_paper_doi               10.1039/C6TA06997E
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C52 H22 Cd2 N5 O16'
_chemical_formula_weight         1197.55
_chemical_name_systematic        Cd-PDA
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.235(3)
_cell_length_b                   15.1338(19)
_cell_length_c                   21.390(3)
_cell_measurement_reflns_used    16320
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5264.8(14)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_correction_T_min  0.8099
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                9822
_reflns_number_total             11952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta06997e2.cif
_cod_data_source_block           ydkr
_cod_original_cell_volume        5264.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236353