#------------------------------------------------------------------------------
#$Date: 2024-10-17 04:09:34 +0300 (Thu, 17 Oct 2024) $
#$Revision: 295515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249466.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_7249466
loop_
_publ_author_name
'Kwon, So Hyeon'
'Lee, Sunwoo'
'Tessarolo, Jacopo'
'Lee, Haeri'
_publ_section_title
;
 Stimuli-responsive Zn(ii) complexes showing the structural conversion and
 on/off switching of catalytic properties
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              32655
_journal_page_last               32660
_journal_paper_doi               10.1039/D4RA06058J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C24 H22 I4 N6 Zn2'
_chemical_formula_sum            'C24 H22 I4 N6 Zn2'
_chemical_formula_weight         1032.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9058(3)
_cell_length_b                   10.4325(2)
_cell_length_c                   20.5991(4)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.22
_cell_volume                     3019.93(10)
_computing_cell_refinement       'Bruker APEX3 software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52213
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.449
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       rod
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0340
_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)+(0.0235P)²+12.8118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6439
_reflns_number_total             7464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06058j2.cif
_cod_data_source_block           04-Zn2I4L
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249466
_shelx_shelxl_version_number     2018/3
_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_min   0.198
_shelx_estimated_absorpt_t_max   0.342
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I1 I 0.66140(2) 0.65173(4) 0.45883(2) 0.05005(10) Uani 1 1 d . . . . .
C1 C 0.3862(4) 0.5883(5) 0.3764(3) 0.0450(11) Uani 1 1 d . . . . .
H1 H 0.439174 0.532134 0.392274 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4023(3) 0.7128(4) 0.36634(19) 0.0340(8) Uani 1 1 d . . . . .
Zn1 Zn 0.53179(4) 0.76587(5) 0.36233(3) 0.03331(11) Uani 1 1 d . . . . .
N2 N 0.3464(3) 0.9242(4) 0.33969(18) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.2970(4) 0.5394(5) 0.3647(3) 0.0479(12) Uani 1 1 d . . . . .
H2 H 0.287834 0.451088 0.371852 0.057 Uiso 1 1 calc R U . . .
Zn2 Zn -0.03622(3) 0.66137(5) 0.09975(2) 0.02872(11) Uani 1 1 d . . . . .
I2 I 0.53473(2) 0.75544(3) 0.24021(2) 0.04294(9) Uani 1 1 d . . . . .
I3 I -0.14567(2) 0.47151(3) 0.05172(2) 0.03779(8) Uani 1 1 d . . . . .
N3 N 0.5129(2) 0.9440(3) 0.39471(17) 0.0299(7) Uani 1 1 d . . . . .
C3 C 0.2215(4) 0.6219(5) 0.3423(3) 0.0464(12) Uani 1 1 d . . . . .
H3 H 0.158522 0.590384 0.332448 0.056 Uiso 1 1 calc R U . . .
I4 I -0.06558(3) 0.79290(3) 0.19499(2) 0.04840(9) Uani 1 1 d . . . . .
N4 N 0.1023(2) 0.6073(3) 0.13128(17) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.2361(3) 0.7502(5) 0.3340(2) 0.0399(10) Uani 1 1 d . . . . .
H4 H 0.183661 0.807562 0.319353 0.048 Uiso 1 1 calc R U . . .
N5 N 0.1418(3) 0.8055(3) 0.09130(18) 0.0301(7) Uani 1 1 d . . . . .
C5 C 0.3286(3) 0.7951(4) 0.3473(2) 0.0309(9) Uani 1 1 d . . . . .
N6 N -0.0147(2) 0.7576(3) 0.02024(18) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.5888(3) 1.0120(5) 0.4336(2) 0.0375(10) Uani 1 1 d . . . . .
H6 H 0.650346 0.975807 0.443360 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5813(4) 1.1306(5) 0.4595(2) 0.0424(11) Uani 1 1 d . . . . .
H7 H 0.636134 1.178364 0.484592 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4901(4) 1.1786(5) 0.4478(2) 0.0421(11) Uani 1 1 d . . . . .
H8 H 0.482034 1.259650 0.466149 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4128(4) 1.1102(4) 0.4104(2) 0.0384(10) Uani 1 1 d . . . . .
H9 H 0.350574 1.142322 0.403151 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4253(3) 0.9923(4) 0.3826(2) 0.0321(9) Uani 1 1 d . . . . .
C11 C 0.2654(4) 1.0025(5) 0.2958(2) 0.0421(11) Uani 1 1 d . . . . .
H11A H 0.288482 1.089794 0.291165 0.051 Uiso 1 1 calc R U . . .
H11B H 0.217096 1.010096 0.318975 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2175(4) 0.9447(5) 0.2228(3) 0.0484(12) Uani 1 1 d . . . . .
H12 H 0.155809 0.907986 0.210839 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2605(4) 0.9465(5) 0.1793(3) 0.0461(12) Uani 1 1 d . . . . .
H13 H 0.324349 0.976253 0.194108 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2167(4) 0.9043(4) 0.1051(2) 0.0412(11) Uani 1 1 d . . . . .
H14A H 0.189513 0.980688 0.076865 0.049 Uiso 1 1 calc R U . . .
H14B H 0.268225 0.871234 0.089301 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1280(3) 0.4936(4) 0.1625(2) 0.0334(9) Uani 1 1 d . . . . .
H15 H 0.079460 0.436455 0.164628 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2206(3) 0.4564(4) 0.1913(2) 0.0382(10) Uani 1 1 d . . . . .
H16 H 0.236493 0.374983 0.212728 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2905(3) 0.5412(4) 0.1883(2) 0.0363(10) Uani 1 1 d . . . . .
H17 H 0.355740 0.519200 0.208889 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2660(3) 0.6563(4) 0.1558(2) 0.0324(9) Uani 1 1 d . . . . .
H18 H 0.313756 0.714639 0.153399 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1696(3) 0.6873(4) 0.1260(2) 0.0260(8) Uani 1 1 d . . . . .
C20 C -0.0844(3) 0.7605(4) -0.0415(2) 0.0372(10) Uani 1 1 d . . . . .
H20 H -0.142173 0.716627 -0.046456 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0760(4) 0.8234(5) -0.0970(3) 0.0442(11) Uani 1 1 d . . . . .
H21 H -0.126971 0.824530 -0.139574 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0087(3) 0.8856(5) -0.0899(2) 0.0396(10) Uani 1 1 d . . . . .
H22 H 0.016018 0.932315 -0.127393 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0823(3) 0.8794(4) -0.0282(2) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.141481 0.919562 -0.023044 0.042 Uiso 1 1 calc R U . . .
C24 C 0.0686(3) 0.8131(4) 0.0269(2) 0.0279(8) 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 123.0(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C5 N1 C1 119.3(4) . . ?
C5 N1 Zn1 120.5(3) . . ?
C1 N1 Zn1 119.2(3) . . ?
N3 Zn1 N1 89.91(15) . . ?
N3 Zn1 I2 114.63(10) . . ?
N1 Zn1 I2 111.05(11) . . ?
N3 Zn1 I1 108.86(10) . . ?
N1 Zn1 I1 108.81(10) . . ?
I2 Zn1 I1 119.55(2) . . ?
C5 N2 C10 124.7(4) . . ?
C5 N2 C11 116.9(4) . . ?
C10 N2 C11 116.4(4) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
N4 Zn2 N6 88.75(13) . . ?
N4 Zn2 I3 111.11(10) . . ?
N6 Zn2 I3 108.87(11) . . ?
N4 Zn2 I4 108.74(10) . . ?
N6 Zn2 I4 117.86(10) . . ?
I3 Zn2 I4 117.75(2) . . ?
C10 N3 C6 118.9(4) . . ?
C10 N3 Zn1 121.1(3) . . ?
C6 N3 Zn1 119.8(3) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C19 N4 C15 119.3(4) . . ?
C19 N4 Zn2 120.8(3) . . ?
C15 N4 Zn2 119.8(3) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C24 N5 C19 121.9(3) . . ?
C24 N5 C14 116.1(3) . . ?
C19 N5 C14 115.8(3) . . ?
N1 C5 N2 118.8(4) . . ?
N1 C5 C4 120.1(4) . . ?
N2 C5 C4 121.1(4) . . ?
C24 N6 C20 119.0(4) . . ?
C24 N6 Zn2 121.5(3) . . ?
C20 N6 Zn2 119.4(3) . . ?
N3 C6 C7 123.1(5) . . ?
N3 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 117.4(5) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N3 C10 C9 120.6(4) . . ?
N3 C10 N2 118.9(4) . . ?
C9 C10 N2 120.4(4) . . ?
N2 C11 C12 113.1(4) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 124.2(5) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
N5 C14 C13 116.1(4) . . ?
N5 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
N5 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N4 C15 C16 123.0(4) . . ?
N4 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N4 C19 C18 120.5(4) . . ?
N4 C19 N5 118.9(4) . . ?
C18 C19 N5 120.5(4) . . ?
N6 C20 C21 123.1(4) . . ?
N6 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N6 C24 C23 120.9(4) . . ?
N6 C24 N5 118.2(3) . . ?
C23 C24 N5 120.9(4) . . ?
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
I1 Zn1 2.5574(6) . ?
C1 N1 1.348(6) . ?
C1 C2 1.368(7) . ?
C1 H1 0.9500 . ?
N1 C5 1.345(5) . ?
N1 Zn1 2.037(4) . ?
Zn1 N3 2.025(3) . ?
Zn1 I2 2.5328(6) . ?
N2 C5 1.393(6) . ?
N2 C10 1.405(6) . ?
N2 C11 1.489(5) . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
Zn2 N4 2.028(3) . ?
Zn2 N6 2.036(3) . ?
Zn2 I3 2.5470(6) . ?
Zn2 I4 2.5487(6) . ?
N3 C10 1.343(5) . ?
N3 C6 1.349(6) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
N4 C19 1.337(5) . ?
N4 C15 1.342(5) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
N5 C24 1.411(5) . ?
N5 C19 1.416(5) . ?
N5 C14 1.477(6) . ?
N6 C24 1.335(5) . ?
N6 C20 1.348(6) . ?
C6 C7 1.367(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.356(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C11 C12 1.556(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.263(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.513(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.364(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(6) . ?
C18 H18 0.9500 . ?
C20 C21 1.360(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(6) . ?
C23 H23 0.9500 . ?
