Multifaceted properties of an engineered three-dimensional Zn(ii)–metal–organic coordination polymer: synthesis, crystal structure, efficient photocatalytic degradation of an organic dye and selective luminescent sensing
Khan, Rais Ahmad; AlFawaz, Amal; Hasan, Imran; AlMuryyi, Nouf A.; Alhamed, Afnan A.; Laeeq, Sameen; Dey, Sandeep; Paul, Anup; Alsalme, Ali; New Journal of Chemistry 48 (2024) 1287–1299; doi:10.1039/D3NJ04709A

data_7062928
_publ_section_title
;
 Multifaceted properties of an engineered three-dimensional
 Zn(ii)--metal--organic coordination polymer: synthesis, crystal
 structure, efficient photocatalytic degradation of an organic dye and
 selective luminescent sensing
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1287
_journal_page_last               1299
_journal_paper_doi               10.1039/D3NJ04709A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C22 H14 N10 O12 Zn3, [+ solvent]'
_chemical_formula_sum            'C22 H14 N10 O12 Zn3'
_chemical_formula_weight         806.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-23 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.646(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2481(19)
_cell_length_b                   16.8091(19)
_cell_length_c                   15.4170(13)
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2452
_cell_measurement_theta_min      2.4277
_cell_volume                     5241.6(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2021.10-RC6 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1275(H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.761
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.745686
_exptl_absorpt_correction_T_min  0.626617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0017(2)
_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   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0475P)^2^+28.2678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4986
_reflns_number_total             6492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04709a2.cif
_cod_data_source_block           zn5_0m_5_sq
_cod_depositor_comments          'Adding full bibliography for 7062928.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062928
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              41218
_shelx_hkl_checksum              20078
_shelx_fab_checksum              26157