#------------------------------------------------------------------------------
#$Date: 2024-12-04 01:35:53 +0200 (Wed, 04 Dec 2024) $
#$Revision: 296202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573380
loop_
_publ_author_name
'García-Hernán, Andrea'
'Aguilar-Galindo, Fernando'
'Castillo, Oscar'
'Amo-Ochoa, Pilar'
_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 & 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 H10 I2 N2 Zn'
_chemical_formula_sum            'C12 H10 I2 N2 Zn'
_chemical_formula_weight         501.39
_chemical_name_systematic
;
Catena-poly[mu-(1,2-bis(4-pyridyl)ethylene-kN:kN')diiodidozinc(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2km22c
_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                102.779(2)
_cell_angle_beta                 91.996(2)
_cell_angle_gamma                91.958(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8775(2)
_cell_length_b                   8.0332(2)
_cell_length_c                   15.8128(4)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.3090
_cell_measurement_theta_min      2.6380
_cell_volume                     727.00(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  27.00   0.50    1.00    --   -5.04 -99.00 150.00  100
  2  ω    -66.00  20.00   0.50    1.00    --    5.12 -57.00 120.00  172
  3  ω    -77.00  10.00   0.50    1.00    --   -5.04 -57.00  60.00  174
  4  ω    -23.00  36.00   0.50    1.00    --    5.12 -99.00  60.00  118
  5  ω     -7.00  79.00   0.50    1.00    --    5.12  31.00  95.00  172
  6  ω     -7.00  79.00   0.50    1.00    --    5.12  31.00  95.00  172
  7  ω    -69.00  18.00   0.50    1.00    --    5.12 -31.00 -64.00  174
  8  ω    -68.00  18.00   0.50    1.00    --    5.12 -38.00-150.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270983000
_diffrn_orient_matrix_UB_12      0.0878713000
_diffrn_orient_matrix_UB_13      0.0175135000
_diffrn_orient_matrix_UB_21      0.1161864000
_diffrn_orient_matrix_UB_22      -0.0184817000
_diffrn_orient_matrix_UB_23      0.0050410000
_diffrn_orient_matrix_UB_31      0.0193558000
_diffrn_orient_matrix_UB_32      0.0122251000
_diffrn_orient_matrix_UB_33      -0.0422783000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         2.602
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.916
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_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    2.290
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method 'obtained from methanol'
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0271
_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/[σ²(Fo²)+(0.0256P)²+0.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2289
_reflns_number_total             2657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00969j2.cif
_cod_data_source_block           ZnI2BPEE
_cod_database_code               1573380
_chemical_oxdiff_formula         ZnINHC
_chemical_oxdiff_usercomment     'ZnI2(bpee) RT'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.318
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C12(H12)
;
_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 03995
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.836
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4198(7) 0.4785(6) 0.8249(3) 0.0427(10) Uani 1 1 d . . . . .
H1 H 0.312926 0.402452 0.790665 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5762(7) 0.4150(6) 0.8758(3) 0.0431(10) Uani 1 1 d . . . . .
H2 H 0.572012 0.299126 0.875649 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7382(7) 0.5240(6) 0.9267(3) 0.0383(9) Uani 1 1 d . . . . .
C4 C 0.7310(8) 0.6950(6) 0.9249(3) 0.0492(11) Uani 1 1 d . . . . .
H4 H 0.836471 0.773320 0.958501 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5699(8) 0.7495(6) 0.8741(3) 0.0476(11) Uani 1 1 d . . . . .
H5 H 0.567368 0.865624 0.875039 0.057 Uiso 1 1 calc R U . . .
C6 C 0.9079(7) 0.4561(6) 0.9794(3) 0.0390(9) Uani 1 1 d . . . . .
H6 H 0.885458 0.343568 0.984338 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4191(7) 0.7277(6) 0.5701(3) 0.0384(10) Uani 1 1 d . . . . .
H7 H 0.315235 0.636847 0.548879 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5786(7) 0.7690(6) 0.5155(3) 0.0415(10) Uani 1 1 d . . . . .
H8 H 0.579677 0.706201 0.458521 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7376(7) 0.9029(5) 0.5443(3) 0.0352(9) Uani 1 1 d . . . . .
C10 C 0.7198(8) 0.9945(6) 0.6293(3) 0.0479(11) Uani 1 1 d . . . . .
H10 H 0.818729 1.087866 0.651712 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5570(8) 0.9470(6) 0.6799(3) 0.0467(11) Uani 1 1 d . . . . .
H11 H 0.548535 1.010431 0.736442 0.056 Uiso 1 1 calc R U . . .
C12 C 0.9135(7) 0.9450(6) 0.4877(3) 0.0422(10) Uani 1 1 d . . . . .
H12 H 0.901270 0.888894 0.429546 0.051 Uiso 1 1 calc R U . . .
I1 I -0.08064(5) 0.50452(4) 0.66306(2) 0.04720(11) Uani 1 1 d . . . . .
I2 I 0.08545(5) 1.02938(4) 0.83641(2) 0.05269(11) Uani 1 1 d . . . . .
N1 N 0.4145(5) 0.6429(4) 0.8225(2) 0.0352(8) Uani 1 1 d . . . . .
N2 N 0.4082(6) 0.8135(5) 0.6524(2) 0.0377(8) Uani 1 1 d . . . . .
Zn1 Zn 0.19965(8) 0.74114(6) 0.74152(3) 0.03565(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4cy00969j 2024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0926
-1 1 -2 0.0909
1 -1 2 0.1163
-1 2 -1 0.0679
0 1 -1 0.0432
0 1 1 0.0016
0 -1 -1 0.0094
0 0 1 0.0240
-1 -1 1 0.0959
1 1 -1 0.0841
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.3(4) . . ?
C3 C2 C1 119.8(4) . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C6 119.9(4) . . ?
C4 C3 C6 123.3(4) . . ?
C5 C4 C3 120.4(4) . . ?
N1 C5 C4 123.1(4) . . ?
C6 C6 C3 125.0(5) 2_767 . ?
N2 C7 C8 122.4(4) . . ?
C7 C8 C9 120.9(4) . . ?
C8 C9 C10 116.1(4) . . ?
C8 C9 C12 121.6(4) . . ?
C10 C9 C12 122.3(4) . . ?
C11 C10 C9 120.0(4) . . ?
N2 C11 C10 123.5(4) . . ?
C12 C12 C9 125.7(5) 2_776 . ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Zn1 124.7(3) . . ?
C5 N1 Zn1 118.6(3) . . ?
C7 N2 C11 117.1(3) . . ?
C7 N2 Zn1 124.2(3) . . ?
C11 N2 Zn1 118.4(3) . . ?
I1 Zn1 I2 124.69(2) . . ?
N1 Zn1 I1 108.69(10) . . ?
N1 Zn1 I2 104.09(10) . . ?
N1 Zn1 N2 105.12(14) . . ?
N2 Zn1 I1 109.17(10) . . ?
N2 Zn1 I2 103.46(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(6) . ?
C1 N1 1.331(6) . ?
C2 C3 1.378(6) . ?
C3 C4 1.382(6) . ?
C3 C6 1.472(6) . ?
C4 C5 1.366(6) . ?
C5 N1 1.348(5) . ?
C6 C6 1.338(8) 2_767 ?
C7 C8 1.377(6) . ?
C7 N2 1.336(5) . ?
C8 C9 1.387(6) . ?
C9 C10 1.393(6) . ?
C9 C12 1.468(5) . ?
C10 C11 1.365(6) . ?
C11 N2 1.344(5) . ?
C12 C12 1.314(9) 2_776 ?
I1 Zn1 2.5430(5) . ?
I2 Zn1 2.5891(6) . ?
N1 Zn1 2.064(3) . ?
N2 Zn1 2.065(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 I1 0.93 3.26 3.873(4) 125.3 . yes
C4 H4 I2 0.93 3.29 4.021(5) 137.2 2_677 yes
C5 H5 I2 0.93 3.26 3.799(5) 119.1 . yes
C7 H7 I1 0.93 3.28 3.888(4) 124.7 . yes
C11 H11 I2 0.93 3.19 3.758(4) 121.6 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C6 -178.6(4) . . . . ?
C2 C1 N1 C5 -1.0(6) . . . . ?
C2 C1 N1 Zn1 175.5(3) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C6 C6 169.4(5) . . . 2_767 ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C4 C3 C6 C6 -10.4(8) . . . 2_767 ?
C4 C5 N1 C1 1.9(7) . . . . ?
C4 C5 N1 Zn1 -174.8(4) . . . . ?
C6 C3 C4 C5 179.5(4) . . . . ?
C7 C8 C9 C10 -2.2(6) . . . . ?
C7 C8 C9 C12 178.0(4) . . . . ?
C8 C7 N2 C11 1.8(6) . . . . ?
C8 C7 N2 Zn1 -172.4(3) . . . . ?
C8 C9 C10 C11 2.0(7) . . . . ?
C8 C9 C12 C12 -171.2(6) . . . 2_776 ?
C9 C10 C11 N2 0.1(8) . . . . ?
C10 C9 C12 C12 8.9(9) . . . 2_776 ?
C10 C11 N2 C7 -2.1(7) . . . . ?
C10 C11 N2 Zn1 172.5(4) . . . . ?
C12 C9 C10 C11 -178.2(4) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
N2 C7 C8 C9 0.3(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9991 0.0007 -2.0019 -0.0079 0.1060 0.1040
-1.0008 1.0007 -1.9989 0.0258 -0.1449 0.0774
1.0008 -1.0007 1.9989 -0.0258 0.1449 -0.0774
-1.0001 2.0003 -0.9981 0.1312 -0.1582 0.0473
-0.0003 1.0003 -0.9998 0.0704 -0.0236 0.0545
0.0007 0.9996 1.0008 0.1054 -0.0134 -0.0301
-0.0007 -0.9996 -1.0008 -0.1054 0.0134 0.0301
0.0005 -0.0003 1.0003 0.0175 0.0051 -0.0423
-0.9998 -1.0003 1.0011 -0.0975 -0.0926 -0.0739
0.9998 1.0003 -1.0011 0.0975 0.0926 0.0739
