#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:38:50 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304840 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251726.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_7251726
loop_
_publ_author_name
'Majumdar, Dhrubajyoti'
'Frontera, Antonio'
'Philip, Jessica Elizabeth'
'Gassoumi, Bouzid'
'Burguera, Sergi'
'Roy, Sourav'
'Ayachi, Sahbi'
_publ_section_title
;
 Influence of pseudohalide anions on non-covalent supramolecular synthons
 in Hg(ii) complexes with an 8-aminoquinoline ligand: DFT approach and
 biological implications.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              332
_journal_page_last               352
_journal_paper_doi               10.1039/d5ra09546h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C10 H8 Cl Hg N3 Se'
_chemical_formula_sum            'C10 H8 Cl Hg N3 Se'
_chemical_formula_weight         485.19
_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_date             2024-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.55(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.780(17)
_cell_length_b                   14.69(2)
_cell_length_c                   7.948(12)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.77
_cell_volume                     1206(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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  0.1609
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.971
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.972
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1880 before and 0.1123 after correction. The Ratio of minimum to maximum transmission is 0.2174. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0440
_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)+(0.0523P)²+7.0547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1554
_reflns_number_total             2174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra09546h2.cif
_cod_data_source_block           kkk
_cod_database_code               7251726
_shelx_shelxl_version_number     2016/4
_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   0.741
_shelx_estimated_absorpt_t_min   0.087
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C2(H2), C9(H9), C1(H1), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Hg1 Hg 0.65301(5) 0.34117(3) 0.27567(6) 0.0532(3) Uani 1 1 d . . . . .
Se1 Se 0.45559(12) 0.29411(10) 0.03803(17) 0.0556(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8089(3) 0.21100(19) 0.4052(4) 0.0501(7) Uani 1 1 d . . . . .
N1 N 0.7935(8) 0.4634(6) 0.2980(11) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.6688(9) 0.4116(6) 0.5458(12) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.589529 0.422760 0.554017 0.056 Uiso 1 1 calc R . . . .
H2B H 0.707418 0.373776 0.632297 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8059(10) 0.5194(7) 0.4399(12) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.7412(10) 0.4968(7) 0.5676(14) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.8820(11) 0.5996(7) 0.4620(13) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.9485(10) 0.6186(8) 0.3365(13) 0.038(2) Uani 1 1 d . . . . .
H3 H 1.001014 0.669873 0.349151 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7437(11) 0.5567(7) 0.7018(15) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.697501 0.543876 0.781476 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9357(11) 0.5621(8) 0.1970(15) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.978860 0.574536 0.113545 0.053 Uiso 1 1 calc R . . . .
C9 C 0.8845(13) 0.6572(8) 0.6062(16) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.934587 0.709755 0.623196 0.063 Uiso 1 1 calc R . . . .
C1 C 0.8573(12) 0.4852(8) 0.1806(14) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.848621 0.447270 0.084190 0.055 Uiso 1 1 calc R . . . .
C8 C 0.8167(13) 0.6376(8) 0.7179(15) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.817486 0.678081 0.808169 0.061 Uiso 1 1 calc R . . . .
C10 C 0.4728(11) 0.3817(11) -0.1168(15) 0.054(3) Uani 1 1 d . . . . .
N3 N 0.4816(11) 0.4345(11) -0.2205(15) 0.082(4) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
Se Se -0.0929 2.2259 '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
Se1 Hg1 Cl1 114.60(12) . . ?
N1 Hg1 Se1 131.7(2) . . ?
N1 Hg1 Cl1 102.0(2) . . ?
N1 Hg1 N2 73.3(3) . . ?
N2 Hg1 Se1 129.5(2) . . ?
N2 Hg1 Cl1 95.3(3) . . ?
C10 Se1 Hg1 95.0(4) . . ?
C5 N1 Hg1 115.8(7) . . ?
C1 N1 Hg1 125.6(7) . . ?
C1 N1 C5 118.6(9) . . ?
Hg1 N2 H2A 109.1 . . ?
Hg1 N2 H2B 109.1 . . ?
H2A N2 H2B 107.8 . . ?
C6 N2 Hg1 112.5(6) . . ?
C6 N2 H2A 109.1 . . ?
C6 N2 H2B 109.1 . . ?
N1 C5 C6 119.6(10) . . ?
N1 C5 C4 121.2(9) . . ?
C4 C5 C6 119.3(9) . . ?
C5 C6 N2 118.0(9) . . ?
C7 C6 N2 122.1(10) . . ?
C7 C6 C5 119.8(10) . . ?
C5 C4 C9 118.2(10) . . ?
C3 C4 C5 118.0(9) . . ?
C3 C4 C9 123.8(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(10) . . ?
C2 C3 H3 120.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(10) . . ?
C8 C7 H7 120.1 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(10) . . ?
C1 C2 H2 120.4 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.5(11) . . ?
C8 C9 H9 119.3 . . ?
N1 C1 C2 122.9(11) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(10) . . ?
C9 C8 H8 119.4 . . ?
N3 C10 Se1 177.1(13) . . ?
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
Hg1 Se1 2.507(3) . ?
Hg1 Cl1 2.560(4) . ?
Hg1 N1 2.322(9) . ?
Hg1 N2 2.346(9) . ?
Se1 C10 1.825(15) . ?
N1 C5 1.371(13) . ?
N1 C1 1.346(15) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.458(14) . ?
C5 C6 1.424(14) . ?
C5 C4 1.418(15) . ?
C6 C7 1.377(15) . ?
C4 C3 1.412(15) . ?
C4 C9 1.419(15) . ?
C3 H3 0.9300 . ?
C3 C2 1.361(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(16) . ?
C2 H2 0.9300 . ?
C2 C1 1.395(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.331(18) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C10 N3 1.155(17) . ?
