1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap engineering by DFT for predicting more efficient photocatalysts in water treatment
García-Hernán, Andrea; Aguilar-Galindo, Fernando; Castillo, Oscar; Amo-Ochoa, Pilar; Catalysis Science & Technology 14 (2024) 6573–6583; doi:10.1039/D4CY00969J

data_1572613
_publ_section_title
;
 1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap
 engineering by DFT for predicting more efficient photocatalysts in water
 treatment
;
_journal_issue                   22
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6573
_journal_page_last               6583
_journal_paper_doi               10.1039/D4CY00969J
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac
'[Zr6(C11H12N2O2)8(OH)4(O)4(OH2)8]Cl12.16.5(H2O)'
_chemical_formula_moiety         'C88 H116 Cl12 N16 O32 Zr6, 35(H2 O)'
_chemical_formula_sum            'C88 H186 Cl12 N16 O67 Zr6'
_chemical_formula_weight         3513.24
_chemical_name_systematic
'bis[Octa(mu-L-tryptophan-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.240(4)
_cell_angle_beta                 93.269(3)
_cell_angle_gamma                111.660(4)
_cell_formula_units_Z            2
_cell_length_a                   18.5786(7)
_cell_length_b                   20.2190(8)
_cell_length_c                   21.8305(9)
_cell_measurement_reflns_used    52596
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.425
_cell_measurement_theta_min      1.929
_cell_volume                     7365.1(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52596
_diffrn_reflns_point_group_measured_fraction_full 0.636
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         1.929
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3167
_refine_ls_number_reflns         36694
_refine_ls_number_restraints     668
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_full    0.272
_reflns_Friedel_fraction_max     0.222
_reflns_number_gt                22087
_reflns_number_total             36694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00969j2.cif
_cod_data_source_block           ZrTrp
_cod_depositor_comments
'Adding full bibliography for 1572610--1572614.cif.'
_cod_database_code               1572613
_shelx_res_checksum              62392
_shelx_hkl_checksum              78974