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_1573379
_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_formula_moiety         'C12 H12 I2 N2 Zn'
_chemical_formula_sum            'C12 H12 I2 N2 Zn'
_chemical_formula_weight         503.41
_chemical_name_systematic
;
Catena-poly[mu-(1,2-bis(4-pyridyl)ethane-kN:kN')diiodidozinc(II)
;
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2km21b
_audit_creation_date             2023-05-23
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.595(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3937(5)
_cell_length_b                   11.8607(3)
_cell_length_c                   16.2836(4)
_cell_measurement_reflns_used    8939
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      68.1700
_cell_measurement_theta_min      4.6580
_cell_volume                     3000.91(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.100a (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -15.00  89.00   0.50    0.18    --   46.84-100.00 174.00  208
  2  \w    -90.00  22.00   0.50    0.18    --  -48.34 100.00 -80.00  224
  3  \w   -106.00 -15.00   0.50    0.34    --  -87.95 100.00 -80.00  182
  4  \w     33.00 107.00   0.50    0.34    --  105.52-100.00 174.00  148
  5  \w     92.00 178.00   0.50    0.34    --  105.52 100.00 -80.00  172
  6  \w     92.00 178.00   0.50    0.34    --  105.52 100.00 -80.00  172
  7  \w   -122.00 -74.00   0.50    0.18    --  -48.34-125.00 -60.00   96
  8  \w   -122.00 -74.00   0.50    0.18    --  -48.34-125.00-150.00   96
  9  \w    -23.00  33.00   0.50    0.18    --  -48.34  19.00-150.00  112
 10  \w   -160.00 -86.00   0.50    0.34    --  -87.95-100.00 174.00  148
 11  \w   -102.00 -28.00   0.50    0.34    --  -87.95  77.00-150.00  148
 12  \w    -46.00 -15.00   0.50    0.34    --  -87.95  45.00-150.00   62
 13  \w    -45.00  -8.00   0.50    0.34    --  -87.95  45.00 -90.00   74
 14  \w    -46.00  -8.00   0.50    0.34    --  -87.95  45.00   0.00   76
 15  \w    -46.00  -8.00   0.50    0.34    --  -87.95  45.00  30.00   76
 16  \w    -47.00  -8.00   0.50    0.34    --  -87.95  45.00  90.00   78
 17  \w    -47.00 -21.00   0.50    0.34    --  -87.95  45.00  60.00   52
 18  \w    -42.00 -14.00   0.50    0.34    --  -87.95  45.00-120.00   56
 19  \w    -45.00  -8.00   0.50    0.34    --  -87.95  45.00 150.00   74
 20  \w     26.00  51.00   0.50    0.34    --  105.52 -45.00  30.00   50
 21  \w     30.00  65.00   0.50    0.34    --  105.52 -61.00  90.00   70
 22  \w     71.00 102.00   0.50    0.34    --  105.52 -77.00-120.00   62
 23  \w     26.00  52.00   0.50    0.34    --  105.52 -45.00-150.00   52
 24  \w     30.00  71.00   0.50    0.34    --  105.52 -61.00-150.00   82
 25  \w     26.00  53.00   0.50    0.34    --  105.52 -45.00 -60.00   54
 26  \w     43.00 106.00   0.50    0.34    --  105.52 -77.00  60.00  126
 27  \w     37.00  63.00   0.50    0.34    --  105.52 -61.00 -90.00   52
 28  \w     39.00  69.00   0.50    0.34    --  105.52 -61.00  60.00   60
 29  \w     26.00  51.00   0.50    0.34    --  105.52 -45.00 -30.00   50
 30  \w     27.00  54.00   0.50    0.34    --  105.52 -45.00  90.00   54
 31  \w     27.00  53.00   0.50    0.34    --  105.52 -45.00-120.00   52
 32  \w     47.00  75.00   0.50    0.34    --  105.52 -61.00 -30.00   56
 33  \w     46.00  97.00   0.50    0.34    --  105.52 -77.00-150.00  102
 34  \w     34.00  73.00   0.50    0.34    --  105.52 -61.00   0.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209627000
_diffrn_orient_matrix_UB_12      0.0842946000
_diffrn_orient_matrix_UB_13      -0.0624450000
_diffrn_orient_matrix_UB_21      -0.0555765000
_diffrn_orient_matrix_UB_22      0.0900770000
_diffrn_orient_matrix_UB_23      0.0249839000
_diffrn_orient_matrix_UB_31      0.0793909000
_diffrn_orient_matrix_UB_32      0.0408500000
_diffrn_orient_matrix_UB_33      0.0736718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14086
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_min         4.690
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    34.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_recrystallization_method obtained
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0630P)^2^+2.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2534
_reflns_number_total             2741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00969j2.cif
_cod_data_source_block           ZnI2BPE
_cod_database_code               1573379
_chemical_oxdiff_formula         'C12 H12 N2 Zn I'
_chemical_oxdiff_usercomment     'Znbpe 200K'
_shelx_estimated_absorpt_t_max   0.725
_shelx_estimated_absorpt_t_min   0.104
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C4(H4), C1(H1), C10(H10), C12(H12), C9(H9), C2(H2)
;
_shelx_res_checksum              97475
_shelx_hkl_checksum              19207
_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id Znbpe
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.477
_oxdiff_exptl_absorpt_empirical_full_min 0.598