The mixed-ligand strategy to assemble a microporous anionic metal-organic framework: Ln3+ post-functionalization, sensors and selective adsorption of dyes
Guo, Mingming; Liu, Siyu; Guo, Huadong; Sun, Yingying; Guo, Xianmin; Deng, Ruiping; Dalton Trans.  (2017) –; doi:10.1039/C7DT02506H

data_7044394
_publ_section_title
;
 The mixed-ligand strategy to assemble a microporous anionic metal-organic
 framework: Ln3+ post-functionalization, sensors and selective adsorption
 of dyes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02506H
_journal_year                    2017
_chemical_formula_moiety         'C102 H106 N12 O20 S Zn2'
_chemical_formula_sum            'C102 H106 N12 O20 S Zn2'
_chemical_formula_weight         1982.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.4100(10)
_cell_angle_beta                 95.780(2)
_cell_angle_gamma                104.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5628(9)
_cell_length_b                   15.8310(10)
_cell_length_c                   24.5816(16)
_cell_measurement_reflns_used    16486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.363
_cell_measurement_theta_min      1.768
_cell_volume                     5054.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27564
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.363
_diffrn_reflns_theta_max         24.363
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         16486
_refine_ls_number_restraints     916
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0687
_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^)+(0.1138P)^2^+6.2755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11082
_reflns_number_total             16486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02506h2.cif
_cod_data_source_block           1_sq
_cod_database_code               7044394
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              36667
_shelx_fab_checksum              75014