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#$Date: 2024-02-04 13:47:41 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714887.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_7714887
loop_
_publ_author_name
'Ghanta, Rinku'
'Chowdhury, Tania'
'Ghosh, Avik'
'Das, Avijit K.'
'Chattopadhyay, Tanmay'
_publ_section_title
;
 Comparative analysis of Zn(II)-complexes as model metalloenzymes for
 mimicking Jack bean urease.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2373
_journal_page_last               2385
_journal_paper_doi               10.1039/d3dt03775d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C15 H22 Cl2 N2 O Zn, H2 O'
_chemical_formula_sum            'C15 H24 Cl2 N2 O2 Zn'
_chemical_formula_weight         400.63
_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   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-12-10 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.564(17)
_cell_angle_beta                 98.128(15)
_cell_angle_gamma                109.610(16)
_cell_formula_units_Z            2
_cell_length_a                   9.042(4)
_cell_length_b                   10.150(5)
_cell_length_c                   11.002(5)
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.21
_cell_volume                     907.7(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.403
_diffrn_reflns_theta_max         24.403
_diffrn_reflns_theta_min         2.209
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.432
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7240
_reflns_number_total             7973
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03775d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7714887--7714888.cif.'
_cod_original_cell_volume        907.8(7)
_cod_database_code               7714887
_shelx_shelxl_version_number     2019/2
_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   0.595
_shelx_estimated_absorpt_t_max   0.733
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
Zn1 Zn 0.37828(9) 0.71572(8) 0.59990(7) 0.0190(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5765(2) 0.7505(2) 0.76238(18) 0.0335(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1697(2) 0.7707(2) 0.65998(19) 0.0278(6) Uani 1 1 d . . . . .
N1 N 0.2961(7) 0.5068(7) 0.4888(6) 0.0220(14) Uani 1 1 d . . . . .
N2 N 0.1670(7) 0.2577(7) 0.7018(6) 0.0193(14) Uani 1 1 d . . . . .
H2 H 0.188448 0.180261 0.643703 0.023 Uiso 1 1 calc R U . . .
O1 O 0.4355(6) 0.8036(5) 0.4612(4) 0.0205(12) Uani 1 1 d . . . . .
C1 C 0.3184(10) 0.8583(9) 0.0302(8) 0.0271(18) Uani 1 1 d . . . . .
H1A H 0.211929 0.839798 -0.020814 0.041 Uiso 1 1 calc R U . . .
H1B H 0.386677 0.836647 -0.026205 0.041 Uiso 1 1 calc R U . . .
H1C H 0.368067 0.960408 0.079048 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3003(8) 0.7621(9) 0.1214(7) 0.0214(17) Uani 1 1 d . . . . .
C3 C 0.2089(9) 0.6130(9) 0.0766(7) 0.0242(18) Uani 1 1 d . . . . .
H3 H 0.157393 0.571263 -0.011021 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1937(9) 0.5265(8) 0.1607(7) 0.0235(17) Uani 1 1 d . . . . .
H4 H 0.133618 0.425183 0.128563 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2649(8) 0.5841(8) 0.2933(7) 0.0174(16) Uani 1 1 d . . . . .
C6 C 0.3589(7) 0.7377(8) 0.3403(7) 0.0152(15) Uani 1 1 d . . . . .
C7 C 0.3734(7) 0.8244(8) 0.2512(7) 0.0158(15) Uani 1 1 d . . . . .
H7 H 0.433540 0.925892 0.280639 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2469(8) 0.4787(8) 0.3669(7) 0.0183(16) Uani 1 1 d . . . . .
H8 H 0.193941 0.379393 0.321292 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2831(10) 0.3831(8) 0.5434(7) 0.0233(17) Uani 1 1 d . . . . .
H9A H 0.390674 0.396486 0.591344 0.028 Uiso 1 1 calc R U . . .
H9B H 0.243997 0.292371 0.473988 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1661(9) 0.3716(9) 0.6327(7) 0.0234(17) Uani 1 1 d . . . . .
H10A H 0.197691 0.466545 0.695493 0.028 Uiso 1 1 calc R U . . .
H10B H 0.055840 0.346298 0.582633 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0021(8) 0.1889(9) 0.7276(8) 0.0246(18) Uani 1 1 d . . . . .
H11A H -0.080189 0.147857 0.646413 0.030 Uiso 1 1 calc R U . . .
H11B H -0.024402 0.263662 0.782876 0.030 Uiso 1 1 calc R U . . .
C12 C -0.0007(9) 0.0692(8) 0.7927(8) 0.0258(18) Uani 1 1 d . . . . .
H12A H -0.108002 0.027321 0.811502 0.031 Uiso 1 1 calc R U . . .
H12B H 0.017197 -0.009046 0.734329 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1279(10) 0.1264(10) 0.9155(8) 0.034(2) Uani 1 1 d . . . . .
H13A H 0.127399 0.045577 0.953191 0.041 Uiso 1 1 calc R U . . .
H13B H 0.104531 0.197976 0.977335 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2935(10) 0.1982(10) 0.8888(8) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.375244 0.241538 0.970300 0.037 Uiso 1 1 calc R U . . .
H14B H 0.321922 0.123473 0.835588 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2971(9) 0.3164(9) 0.8204(7) 0.0252(18) Uani 1 1 d . . . . .
H15A H 0.282866 0.397518 0.877927 0.030 Uiso 1 1 calc R U . . .
H15B H 0.403237 0.354640 0.798716 0.030 Uiso 1 1 calc R U . . .
O2 O -0.2478(6) -0.0521(6) 0.4518(5) 0.0237(12) Uani 1 1 d . . . . .
H12 H -0.248274 0.007006 0.407460 0.035 Uiso 1 1 d R U . . .
H11 H -0.353526 -0.100178 0.455111 0.035 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1 Zn1 N1 94.6(2) . . ?
O1 Zn1 Cl1 117.84(16) . . ?
N1 Zn1 Cl1 110.01(19) . . ?
O1 Zn1 Cl2 108.49(16) . . ?
N1 Zn1 Cl2 110.42(18) . . ?
Cl1 Zn1 Cl2 113.82(8) . . ?
C8 N1 C9 117.5(6) . . ?
C8 N1 Zn1 120.2(5) . . ?
C9 N1 Zn1 122.2(5) . . ?
C15 N2 C10 112.3(6) . . ?
C15 N2 C11 112.1(5) . . ?
C10 N2 C11 109.6(6) . . ?
C15 N2 H2 107.6 . . ?
C10 N2 H2 107.6 . . ?
C11 N2 H2 107.6 . . ?
C6 O1 Zn1 121.9(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 120.2(7) . . ?
C3 C2 C1 120.4(7) . . ?
C7 C2 C1 119.5(7) . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 122.3(7) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C8 115.7(7) . . ?
C4 C5 C6 118.2(6) . . ?
C8 C5 C6 125.9(6) . . ?
O1 C6 C7 117.8(6) . . ?
O1 C6 C5 123.9(6) . . ?
C7 C6 C5 118.3(6) . . ?
C2 C7 C6 121.2(7) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C5 126.2(7) . . ?
N1 C8 H8 116.9 . . ?
C5 C8 H8 116.9 . . ?
N1 C9 C10 110.1(6) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 110.8(6) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 110.2(6) . . ?
N2 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 111.4(7) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 109.9(7) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 111.9(7) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N2 C15 C14 110.9(7) . . ?
N2 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
H12 O2 H11 107.3 . . ?
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 O1 1.963(5) . ?
Zn1 N1 2.047(6) . ?
Zn1 Cl1 2.225(2) . ?
Zn1 Cl2 2.284(2) . ?
N1 C8 1.293(10) . ?
N1 C9 1.474(9) . ?
N2 C15 1.492(10) . ?
N2 C10 1.506(9) . ?
N2 C11 1.515(9) . ?
N2 H2 1.0000 . ?
O1 C6 1.330(9) . ?
C1 C2 1.522(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.401(11) . ?
C2 C7 1.402(10) . ?
C3 C4 1.388(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(11) . ?
C4 H4 0.9500 . ?
C5 C8 1.448(10) . ?
C5 C6 1.443(10) . ?
C6 C7 1.434(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.535(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.533(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O2 H12 0.8467 . ?
O2 H11 0.9257 . ?
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
C7 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C3 C4 179.9(7) . . . . ?
C2 C3 C4 C5 1.6(12) . . . . ?
C3 C4 C5 C8 -176.1(7) . . . . ?
C3 C4 C5 C6 -1.4(11) . . . . ?
Zn1 O1 C6 C7 161.7(5) . . . . ?
Zn1 O1 C6 C5 -19.5(9) . . . . ?
C4 C5 C6 O1 -177.8(7) . . . . ?
C8 C5 C6 O1 -3.7(11) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C8 C5 C6 C7 175.2(7) . . . . ?
C3 C2 C7 C6 1.1(10) . . . . ?
C1 C2 C7 C6 179.8(6) . . . . ?
O1 C6 C7 C2 178.0(6) . . . . ?
C5 C6 C7 C2 -0.9(10) . . . . ?
C9 N1 C8 C5 -172.9(7) . . . . ?
Zn1 N1 C8 C5 9.9(10) . . . . ?
C4 C5 C8 N1 -177.1(7) . . . . ?
C6 C5 C8 N1 8.6(12) . . . . ?
C8 N1 C9 C10 -116.3(7) . . . . ?
Zn1 N1 C9 C10 60.9(8) . . . . ?
C15 N2 C10 C9 86.0(8) . . . . ?
C11 N2 C10 C9 -148.7(6) . . . . ?
N1 C9 C10 N2 -173.0(6) . . . . ?
C15 N2 C11 C12 -57.0(8) . . . . ?
C10 N2 C11 C12 177.7(6) . . . . ?
N2 C11 C12 C13 57.2(9) . . . . ?
C11 C12 C13 C14 -56.2(9) . . . . ?
C12 C13 C14 C15 54.7(10) . . . . ?
C10 N2 C15 C14 179.4(6) . . . . ?
C11 N2 C15 C14 55.6(8) . . . . ?
C13 C14 C15 N2 -54.6(9) . . . . ?
