3D heterometallic Ni(II)/K(I) MOF with a rare rna topology: synthesis, structural features, and photocatalytic dye degradation modeling
Abedi, Marjan; Mahmoudi, Ghodrat; Hayati, Payam; Machura, Barbara; Zubkov, Fedor Ivanovich; Mohammadi, Khosro; Bahrami, Shima; Derikvandi, Hadis; Mehrabadi, Zohreh; Kirillov, Alexander M.; New Journal of Chemistry 43 (2019) 17457–17465; doi:10.1039/C9NJ04382A

data_7058888
_publ_section_title
;
 3D heterometallic Ni(II)/K(I) MOF with a rare rna topology: synthesis,
 structural features, and photocatalytic dye degradation modeling
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17457
_journal_page_last               17465
_journal_paper_doi               10.1039/C9NJ04382A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C13 H8 K N3 Ni O4 S'
_chemical_formula_weight         400.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-09-25 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4098(3)
_cell_length_b                   12.8036(7)
_cell_length_c                   14.2437(6)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2237
_cell_measurement_theta_min      3.4821
_cell_volume                     1533.70(12)
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10380
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         3.749
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0207P)^2^+1.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1233
_reflns_number_total             1414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04382a2.cif
_cod_data_source_block           70-G
_cod_database_code               7058888
_shelxl_version_number           2014/6
_shelx_res_checksum              88176