Three new solvent-directed Cd(ii)-based MOFs with unique luminescent properties and highly selective sensors for Cu(2+) cations and nitrobenzene.
Wu, Yunlong; Yang, Guo-Ping; Zhao, Yanqing; Wu, Wei-Ping; Liu, Bo; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3271–3277; doi:10.1039/c4dt03415e

data_7033412
_publ_section_title
;
 Three new solvent-directed Cd(ii)-based MOFs with unique luminescent
 properties and highly selective sensors for Cu(2+) cations and
 nitrobenzene.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3271
_journal_page_last               3277
_journal_paper_doi               10.1039/c4dt03415e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C11 H9 Cd O6'
_chemical_formula_sum            'C11 H9 Cd O6'
_chemical_formula_weight         349.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.1586(14)
_cell_length_b                   18.1586(14)
_cell_length_c                   14.416(2)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.764
_cell_measurement_theta_min      2.392
_cell_volume                     4753.5(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11566
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.6646
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.671
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+24.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                1964
_reflns_number_total             2105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03415e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7033410--7033412.cif.'
_cod_original_cell_volume        4753.4(9)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7033412