A regenerative metal‒organic framework for reversible uptake of Cd(ii): from effective adsorption to in situ detection
Xue, Hui; Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Lv, Guangxun; Liang, Linfeng; Liu, Luyao; Hong, Maochun; Chem. Sci. 7 (2016) 5983–; doi:10.1039/C6SC00972G

data_1544042
_publ_section_title
;
 A regenerative metal--organic framework for reversible uptake of Cd(ii):
 from effective adsorption to in situ detection
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5983
_journal_paper_doi               10.1039/C6SC00972G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C24 H33 Ca2 N3 O12 S2'
_chemical_formula_weight         699.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6505(6)
_cell_length_b                   11.2352(3)
_cell_length_c                   12.7961(3)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4220
_cell_measurement_theta_min      4.3730
_cell_volume                     3256.39(14)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8063
_diffrn_reflns_theta_full        73.50
_diffrn_reflns_theta_max         73.50
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+5.6210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                4020
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc00972g2.cif
_cod_data_source_block           f:\1\exp_60~1\struct\olex2_~1\exp_6069
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               1544042