An anionic Zn-MOF composed of 1D columnar SBUs for highly C2H2/CH4 selective adsorption, dye adsorption and fluorescence sensing
Chen, Jing-Ru; Zheng, Li-Na; Meng, Xin-Wei; Gao, Zhan-Yao; Zhao, Jing; Liu, Bo; Ding, Tao; Dalton Transactions  (2022) –; doi:10.1039/D2DT02518C

data_7711222
_publ_section_title
;
 An anionic Zn-MOF composed of 1D columnar SBUs for highly C2H2/CH4
 selective adsorption, dye adsorption and fluorescence sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02518C
_journal_year                    2022
_chemical_formula_sum            'C134 H88 N32 O25 Zn8'
_chemical_formula_weight         3069.32
_space_group_crystal_system      tetragonal
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_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
;
2022-07-04 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.9051(5)
_cell_length_b                   31.9051(5)
_cell_length_c                   11.0913(3)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      48.2505
_cell_measurement_theta_min      3.467
_cell_volume                     11290.2(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.12/2019-08-12'
_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      190(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.065
_diffrn_reflns_theta_min         3.467
_diffrn_source_current           2.86
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.3057
_exptl_absorpt_correction_T_min  0.1996
_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    0.903
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2753
_refine_ls_wR_factor_ref         0.2874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4229
_reflns_number_total             5936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02518c2.cif
_cod_data_source_block           abcz8580_0m_a_sq
_cod_original_cell_volume        11290.2(5)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               7711222
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52529
_shelx_hkl_checksum              9968
_shelx_fab_checksum              2925