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#$Date: 2024-10-17 04:09:34 +0300 (Thu, 17 Oct 2024) $
#$Revision: 295515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249462.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_7249462
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 N6'
_chemical_formula_sum            'C24 H22 N6'
_chemical_formula_weight         394.47
_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     direct
_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                 97.3250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.21360(10)
_cell_length_b                   12.8837(2)
_cell_length_c                   9.3506(2)
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.71
_cell_volume                     981.42(3)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16732
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_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            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0405
_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)+(0.0623P)²+0.2252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             2450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06058j2.cif
_cod_data_source_block           01-L-DDPBA
_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               7249462
_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   0.961
_shelx_estimated_absorpt_t_max   0.979
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
N1 N 0.88472(11) 0.37324(7) 0.18523(10) 0.0311(2) Uani 1 1 d . . . . .
N2 N 0.75388(10) 0.50814(6) 0.29035(8) 0.02520(19) Uani 1 1 d . . . . .
N3 N 0.56935(12) 0.62880(8) 0.36352(10) 0.0344(2) Uani 1 1 d . . . . .
C1 C 0.91059(14) 0.31921(9) 0.06701(12) 0.0346(2) Uani 1 1 d . . . . .
H1A H 0.978365 0.259322 0.079736 0.041 Uiso 1 1 calc R U . . .
C2 C 0.84503(13) 0.34525(9) -0.07115(12) 0.0337(2) Uani 1 1 d . . . . .
H2A H 0.865077 0.304159 -0.151433 0.040 Uiso 1 1 calc R U . . .
C3 C 0.74865(14) 0.43372(10) -0.08860(11) 0.0356(3) Uani 1 1 d . . . . .
H3A H 0.702699 0.455069 -0.182371 0.043 Uiso 1 1 calc R U . . .
C4 C 0.71960(13) 0.49054(8) 0.02988(11) 0.0303(2) Uani 1 1 d . . . . .
H4A H 0.653277 0.551147 0.019276 0.036 Uiso 1 1 calc R U . . .
C5 C 0.78959(11) 0.45741(7) 0.16634(10) 0.0234(2) Uani 1 1 d . . . . .
C6 C 0.69109(11) 0.61022(7) 0.28579(10) 0.0237(2) Uani 1 1 d . . . . .
C7 C 0.75804(13) 0.68708(8) 0.20656(12) 0.0334(2) Uani 1 1 d . . . . .
H7A H 0.846843 0.671725 0.154150 0.040 Uiso 1 1 calc R U . . .
C8 C 0.69322(16) 0.78618(9) 0.20533(13) 0.0398(3) Uani 1 1 d . . . . .
H8A H 0.736454 0.839928 0.151705 0.048 Uiso 1 1 calc R U . . .
C9 C 0.56464(15) 0.80577(9) 0.28329(13) 0.0386(3) Uani 1 1 d . . . . .
H9A H 0.515866 0.872646 0.282915 0.046 Uiso 1 1 calc R U . . .
C10 C 0.50943(15) 0.72599(10) 0.36120(13) 0.0404(3) Uani 1 1 d . . . . .
H10A H 0.423295 0.740251 0.417162 0.048 Uiso 1 1 calc R U . . .
C11 C 0.77529(12) 0.45399(8) 0.42930(10) 0.0263(2) Uani 1 1 d . . . . .
H11A H 0.765682 0.378380 0.411312 0.032 Uiso 1 1 calc R U . . .
H11B H 0.685068 0.474514 0.484248 0.032 Uiso 1 1 calc R U . . .
C12 C 0.93650(12) 0.47518(8) 0.52054(10) 0.0257(2) Uani 1 1 d . . . . .
H12A H 0.948051 0.450446 0.617014 0.031 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'
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
C5 N1 C1 117.54(9) . . ?
C5 N2 C6 121.77(8) . . ?
C5 N2 C11 119.99(8) . . ?
C6 N2 C11 118.19(8) . . ?
C6 N3 C10 117.24(10) . . ?
N1 C1 C2 124.13(10) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 117.41(10) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 C2 119.92(10) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 118.68(10) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 N2 116.89(8) . . ?
N1 C5 C4 122.31(9) . . ?
N2 C5 C4 120.68(9) . . ?
N3 C6 C7 122.57(9) . . ?
N3 C6 N2 116.64(9) . . ?
C7 C6 N2 120.77(9) . . ?
C8 C7 C6 118.93(10) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C9 C8 C7 118.94(11) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C10 C9 C8 118.09(11) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
N3 C10 C9 124.19(11) . . ?
N3 C10 H10A 117.9 . . ?
C9 C10 H10A 117.9 . . ?
N2 C11 C12 114.42(8) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C12 C11 126.34(11) 3_766 . ?
C12 C12 H12A 116.8 3_766 . ?
C11 C12 H12A 116.8 . . ?
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
N1 C5 1.3350(13) . ?
N1 C1 1.3460(14) . ?
N2 C5 1.3944(12) . ?
N2 C6 1.4113(12) . ?
N2 C11 1.4655(12) . ?
N3 C6 1.3307(13) . ?
N3 C10 1.3445(15) . ?
C1 C2 1.3762(16) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3855(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3739(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3978(13) . ?
C4 H4A 0.9500 . ?
C6 C7 1.3912(14) . ?
C7 C8 1.3828(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3808(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3701(19) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.5059(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.322(2) 3_766 ?
C12 H12A 0.9500 . ?
