A three-dimensional metal‒organic framework with high performance of dual cation sensing synthesized via single-crystal transformation
Talha, Khalid; Alamgir,; He, Tao; Xie, Lin-Hua; Wang, Bin; Zhao, Min-Jian; Zhang, Yong-Zheng; Chen, Qiang; Li, Jian-Rong; New Journal of Chemistry 44 (2020) 11829–11834; doi:10.1039/D0NJ02617D

data_7059709
_publ_section_title
;
 A three-dimensional metal--organic framework with high performance of
 dual cation sensing synthesized via single-crystal transformation
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11829
_journal_page_last               11834
_journal_paper_doi               10.1039/D0NJ02617D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C4 H7 N15 O2 Zn2'
_chemical_formula_weight         427.99
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.482(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3743(5)
_cell_length_b                   17.9247(7)
_cell_length_c                   11.0539(6)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9750
_cell_measurement_theta_min      4.9030
_cell_volume                     1870.73(18)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.411
_diffrn_reflns_theta_min         4.395
_exptl_absorpt_coefficient_mu    3.453
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_refine_diff_density_max         4.144
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1919
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1444
_refine_ls_shift/su_max          0.005
_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^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3750
_refine_ls_wR_factor_ref         0.3770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1814
_reflns_number_total             1919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02617d2.cif
_cod_data_source_block           BUT-25
_cod_depositor_comments
;Adding full bibliography for 7059709--7059710.cif.

 Adding full bibliography for 7059709--7059710.cif.
;
_cod_original_cell_volume        1870.73(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7059709
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              1386
_shelx_fab_checksum              11398