Metal–organic framework bearing new viologen ligand for ammonia and Cr2O72− sensing
Zhu, Baili; Jin, Yunpeng; Chu, Jingying; Zuo, Minghui; Cui, Shuxin; RSC Advances 12 (2022) 6951–6957; doi:10.1039/D2RA00599A

data_7244540
_publ_section_title
;
 Metal--organic framework bearing new viologen ligand for ammonia and
 Cr2O72&#x2212; sensing
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6951
_journal_page_last               6957
_journal_paper_doi               10.1039/D2RA00599A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-07 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.577(2)
_cell_length_b                   8.0124(10)
_cell_length_c                   27.266(4)
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.19
_cell_volume                     4058.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20174
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.650
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5331
_reflns_number_total             7158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00599a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7244540
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.697
_shelx_res_checksum              798