Two mesoporous anionic metal-organic frameworks for selective and efficient adsorption of cationic organic dye
Gao, Yu; Li, Yuzhu; Liang, Chen; Cen, Peipei; Xi, Jing; Guo, Yan; Song, Weiming; Liu, Xiangyu; Dalton Transactions  (2021) –; doi:10.1039/D1DT03131G

data_7708745
_publ_section_title
;
 Two mesoporous anionic metal-organic frameworks for selective and
 efficient adsorption of cationic organic dye
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03131G
_journal_year                    2021
_chemical_formula_sum            'C88 H92 Cd2 N13 O20'
_chemical_formula_weight         1876.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.900(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.593(3)
_cell_length_b                   51.691(5)
_cell_length_c                   13.1185(12)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      51.065
_cell_measurement_theta_min      2.975
_cell_volume                     19380(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'miccor optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            112965
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.633
_diffrn_reflns_theta_min         1.487
_diffrn_source_current           2.86
_diffrn_source_voltage           69.69
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.2998
_exptl_absorpt_correction_T_min  0.1415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    0.643
_exptl_crystal_description       block
_exptl_crystal_F_000             3868
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00176(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         17750
_refine_ls_number_restraints     479
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.2758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8961
_reflns_number_total             17750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03131g13.cif
_cod_data_source_block           fghz7784_0m_a_sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7708745
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              33712
_shelx_hkl_checksum              91394
_shelx_fab_checksum              86759