#------------------------------------------------------------------------------
#$Date: 2024-10-17 04:09:34 +0300 (Thu, 17 Oct 2024) $
#$Revision: 295515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249463.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_7249463
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_sum            'C24 H22 Cl4 N6 Zn2'
_chemical_formula_weight         667.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 90.130(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9002(8)
_cell_length_b                   11.6313(12)
_cell_length_c                   14.4637(14)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.82
_cell_volume                     1329.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18583
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.578
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0115P)²+9.5861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2321
_reflns_number_total             2738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06058j2.cif
_cod_data_source_block           02-Zn2Cl4L
_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/n'
_cod_database_code               7249463
_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   0.885
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn 0.81711(9) 0.66087(6) 0.63422(5) 0.0208(2) Uani 1 1 d . . . . .
C2 C 0.4744(9) 0.6214(5) 0.8628(4) 0.0283(15) Uani 1 1 d . . . . .
H2 H 0.475573 0.584174 0.921286 0.034 Uiso 1 1 calc R U . . .
N2 N 0.4903(6) 0.7796(4) 0.6059(3) 0.0202(11) Uani 1 1 d . . . . .
Cl2 Cl 0.9621(2) 0.50644(17) 0.67206(13) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.3332(9) 0.6809(6) 0.8322(5) 0.0301(16) Uani 1 1 d . . . . .
H3 H 0.235615 0.685559 0.870252 0.036 Uiso 1 1 calc R U . . .
N3 N 0.6518(6) 0.6430(4) 0.5259(3) 0.0173(10) Uani 1 1 d . . . . .
C4 C 0.3334(8) 0.7329(6) 0.7479(4) 0.0252(14) Uani 1 1 d . . . . .
H4 H 0.235942 0.772601 0.726220 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4790(7) 0.7269(5) 0.6939(4) 0.0149(12) Uani 1 1 d . . . . .
C6 C 0.4132(8) 0.8945(5) 0.5941(4) 0.0191(13) Uani 1 1 d . . . . .
H6A H 0.398159 0.931396 0.655216 0.023 Uiso 1 1 calc R U . . .
H6B H 0.300471 0.886878 0.564694 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5265(8) 0.9682(6) 0.5342(4) 0.0242(14) Uani 1 1 d . . . . .
H7 H 0.644375 0.968174 0.547418 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5136(8) 0.7115(5) 0.5263(4) 0.0208(14) Uani 1 1 d . . . . .
C9 C 0.4038(8) 0.7138(6) 0.4525(4) 0.0244(14) Uani 1 1 d . . . . .
H9 H 0.306375 0.761683 0.453845 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4367(9) 0.6452(6) 0.3758(4) 0.0291(15) Uani 1 1 d . . . . .
H10 H 0.361491 0.645380 0.324445 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5787(9) 0.5772(6) 0.3749(4) 0.0272(15) Uani 1 1 d . . . . .
H11 H 0.605649 0.531357 0.322619 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6803(9) 0.5775(5) 0.4515(4) 0.0242(14) Uani 1 1 d . . . . .
H12 H 0.776465 0.528512 0.451975 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9536(2) 0.82589(15) 0.61618(11) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.6166(6) 0.6709(4) 0.7230(3) 0.0178(10) Uani 1 1 d . . . . .
C1 C 0.6121(8) 0.6181(5) 0.8057(4) 0.0214(13) Uani 1 1 d . . . . .
H1 H 0.709186 0.576511 0.825358 0.026 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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_
_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 Zn1 N3 89.58(19) . . ?
N1 Zn1 Cl2 107.11(15) . . ?
N3 Zn1 Cl2 116.00(15) . . ?
N1 Zn1 Cl1 113.71(15) . . ?
N3 Zn1 Cl1 107.90(14) . . ?
Cl2 Zn1 Cl1 118.89(8) . . ?
C1 C2 C3 117.5(6) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C8 N2 C5 120.0(5) . . ?
C8 N2 C6 117.9(5) . . ?
C5 N2 C6 118.0(5) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C12 N3 C8 118.4(5) . . ?
C12 N3 Zn1 124.4(4) . . ?
C8 N3 Zn1 116.8(4) . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 N2 116.3(5) . . ?
C4 C5 N2 122.4(5) . . ?
N2 C6 C7 109.5(5) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C7 C6 124.5(8) 3_676 . ?
C7 C7 H7 117.8 3_676 . ?
C6 C7 H7 117.8 . . ?
N3 C8 C9 121.1(5) . . ?
N3 C8 N2 116.2(5) . . ?
C9 C8 N2 122.7(6) . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 118.0(6) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N3 C12 C11 123.7(6) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C5 N1 C1 118.7(5) . . ?
C5 N1 Zn1 117.5(4) . . ?
C1 N1 Zn1 123.7(4) . . ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
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
Zn1 N1 2.045(5) . ?
Zn1 N3 2.047(5) . ?
Zn1 Cl2 2.1988(19) . ?
Zn1 Cl1 2.2173(18) . ?
C2 C1 1.368(9) . ?
C2 C3 1.385(10) . ?
C2 H2 0.9500 . ?
N2 C8 1.410(8) . ?
N2 C5 1.415(7) . ?
N2 C6 1.479(7) . ?
C3 C4 1.361(9) . ?
C3 H3 0.9500 . ?
N3 C12 1.338(7) . ?
N3 C8 1.352(8) . ?
C4 C5 1.394(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.334(7) . ?
C6 C7 1.513(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.304(12) 3_676 ?
C7 H7 0.9500 . ?
C8 C9 1.374(9) . ?
C9 C10 1.392(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N1 C1 1.345(7) . ?
C1 H1 0.9500 . ?
