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_7708744
_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            'C87 H86 N12 O22 Zn3'
_chemical_formula_weight         1847.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                97.984(2)
_cell_angle_beta                 95.386(3)
_cell_angle_gamma                97.759(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0258(7)
_cell_length_b                   23.6050(12)
_cell_length_c                   25.9645(13)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      48.798
_cell_measurement_theta_min      3.0095
_cell_volume                     8379.3(7)
_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    'SHELXTL XT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29205
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.126
_diffrn_reflns_theta_max         53.126
_diffrn_reflns_theta_min         2.785
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.299815
_exptl_absorpt_correction_T_min  0.194701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         29205
_refine_ls_number_restraints     2517
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0800P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18095
_reflns_number_total             29205
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00011
_twin_individual_twin_matrix_12  0.00023
_twin_individual_twin_matrix_13  -0.99994
_twin_individual_twin_matrix_21  -1.00017
_twin_individual_twin_matrix_22  -0.0009
_twin_individual_twin_matrix_23  -0.00038
_twin_individual_twin_matrix_31  0.33788
_twin_individual_twin_matrix_32  1.0001
_twin_individual_twin_matrix_33  0.42433
_cod_data_source_file            d1dt03131g13.cif
_cod_data_source_block           20200914jhkz2234_0m_5_sq
_cod_database_code               7708744
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              43449
_shelx_hkl_checksum              21787
_shelx_fab_checksum              86477