Reticular synthesis of two anionic Zn(ii)-MOFs for organic dye adsorption/separation and lanthanide ion sensitization
Zhang, Hao; Geng, Wu-Yue; Luo, Yu-Hui; Ding, Zi-Jun; Wang, Zhi-Xuan; Xie, A.-Di; Zhang, Dong-En; CrystEngComm 23 (2021) 3319–3325; doi:10.1039/D1CE00112D

data_7242659
_publ_section_title
;
 Reticular synthesis of two anionic Zn(ii)-MOFs for organic dye
 adsorption/separation and lanthanide ion sensitization
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3319
_journal_page_last               3325
_journal_paper_doi               10.1039/D1CE00112D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C26 H36 N3.5 O9.5 Zn'
_chemical_formula_weight         614.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26zmrl
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.693(3)
_cell_length_b                   33.688(7)
_cell_length_c                   16.248(3)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.249
_cell_measurement_theta_min      2.418
_cell_volume                     9684(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        18.429
_diffrn_reflns_theta_max         18.429
_diffrn_reflns_theta_min         1.209
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0126(15)
_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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     556
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+16.0520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2837
_refine_ls_wR_factor_ref         0.3234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2156
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00112d2.cif
_cod_data_source_block           JOU_45
_cod_depositor_comments
'Adding full bibliography for 7242658--7242659.cif.'
_cod_original_formula_sum        'C26 H36 N3.50 O9.50 Zn'
_cod_database_code               7242659
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93950
_shelx_fab_checksum              89430