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#$Date: 2023-12-07 18:07:16 +0200 (Thu, 07 Dec 2023) $
#$Revision: 288154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243275.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_7243275
loop_
_publ_author_name
'Nezhadali Baghan, Zahra'
'Salimi, Alireza'
'Eshtiagh-Hosseini, Hossein'
'Oliver, Allen G.'
_publ_section_title
;
 Hydrogen bond synthons affect the coordination geometry of d10-metal
 halide complexes: synthetic methods, theoretical studies, and
 supramolecular architectures
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6276
_journal_page_last               6290
_journal_paper_doi               10.1039/D1CE00747E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C10 H8 Br2 Hg N4 O'
_chemical_formula_sum            'C10 H8 Br2 Hg N4 O'
_chemical_formula_weight         560.61
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9055(4)
_cell_length_b                   34.576(3)
_cell_length_c                   9.6848(9)
_cell_measurement_reflns_used    8005
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.23
_cell_volume                     1281.9(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    18.232
_exptl_absorpt_correction_T_max  0.6843
_exptl_absorpt_correction_T_min  0.0571
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.905
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0054P)²+4.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2945
_reflns_number_total             3210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00747e2.cif
_cod_data_source_block           umi1712
_cod_depositor_comments
'Adding full bibliography for 7243273--7243277.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243275
_shelx_shelxl_version_number     2014/7
_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   0.052
_shelx_estimated_absorpt_t_max   0.602
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
Hg1 Hg 0.63123(4) 0.44760(2) 0.87209(2) 0.01468(5) Uani 1 1 d . . . . .
Br1 Br 0.20058(10) 0.50082(2) 0.80428(5) 0.01616(9) Uani 1 1 d . . . . .
Br2 Br 1.06865(10) 0.40216(2) 1.00600(4) 0.01573(9) Uani 1 1 d . . . . .
O1 O 0.9092(8) 0.32342(9) 0.2783(3) 0.0191(7) Uani 1 1 d . . . . .
N1 N 0.7477(9) 0.32344(11) 0.4929(4) 0.0137(7) Uani 1 1 d . . . . .
H1N H 0.733(12) 0.3102(14) 0.559(5) 0.013(13) Uiso 1 1 d . . . . .
N2 N 0.8244(9) 0.24430(10) 0.5040(4) 0.0133(7) Uani 1 1 d . . . . .
N3 N 1.0458(9) 0.20539(10) 0.2811(4) 0.0163(8) Uani 1 1 d . . . . .
N4 N 0.5742(9) 0.41685(10) 0.6432(4) 0.0135(7) Uani 1 1 d . . . . .
C1 C 0.8540(10) 0.30626(12) 0.3828(4) 0.0126(8) Uani 1 1 d . . . . .
C2 C 0.8990(10) 0.26299(12) 0.3919(4) 0.0112(8) Uani 1 1 d . . . . .
C3 C 1.0072(10) 0.24392(13) 0.2830(5) 0.0146(9) Uani 1 1 d . . . . .
H3 H 1.0563 0.2586 0.2063 0.018 Uiso 1 1 calc R U . . .
C4 C 0.9729(11) 0.18672(13) 0.3930(5) 0.0161(9) Uani 1 1 d . . . . .
H4 H 0.9981 0.1594 0.3978 0.019 Uiso 1 1 calc R U . . .
C5 C 0.8623(11) 0.20584(12) 0.5018(5) 0.0152(9) Uani 1 1 d . . . . .
H5 H 0.8112 0.1911 0.5780 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6526(10) 0.36282(12) 0.4975(4) 0.0125(8) Uani 1 1 d . . . . .
C7 C 0.6816(10) 0.38046(12) 0.6285(4) 0.0137(8) Uani 1 1 d . . . . .
H7 H 0.7810 0.3662 0.7105 0.016 Uiso 1 1 calc R U . . .
C9 C 0.4373(11) 0.43717(12) 0.5263(5) 0.0155(9) Uani 1 1 d . . . . .
H9 H 0.3580 0.4628 0.5360 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4092(11) 0.42181(13) 0.3933(5) 0.0176(9) Uani 1 1 d . . . . .
H10 H 0.3178 0.4370 0.3128 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5143(11) 0.38417(12) 0.3771(5) 0.0161(9) Uani 1 1 d . . . . .
H11 H 0.4927 0.3731 0.2860 0.019 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
N4 Hg1 Br2 97.39(8) . . ?
N4 Hg1 Br1 98.49(8) . . ?
Br2 Hg1 Br1 164.073(16) . . ?
N4 Hg1 Br1 90.38(9) . 1_655 ?
Br2 Hg1 Br1 92.207(15) . 1_655 ?
Br1 Hg1 Br1 88.889(15) . 1_655 ?
Hg1 Br1 Hg1 88.889(15) . 1_455 ?
C1 N1 C6 124.7(4) . . ?
C1 N1 H1N 118(4) . . ?
C6 N1 H1N 118(4) . . ?
C5 N2 C2 115.0(4) . . ?
C4 N3 C3 115.2(4) . . ?
C7 N4 C9 118.6(4) . . ?
C7 N4 Hg1 122.2(3) . . ?
C9 N4 Hg1 119.2(3) . . ?
O1 C1 N1 124.6(4) . . ?
O1 C1 C2 119.3(4) . . ?
N1 C1 C2 116.1(4) . . ?
N2 C2 C3 122.4(4) . . ?
N2 C2 C1 118.9(4) . . ?
C3 C2 C1 118.7(4) . . ?
N3 C3 C2 122.5(4) . . ?
N3 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N3 C4 C5 122.3(4) . . ?
N3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
N2 C5 C4 122.6(4) . . ?
N2 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C7 C6 C11 118.5(4) . . ?
C7 C6 N1 118.4(4) . . ?
C11 C6 N1 123.0(4) . . ?
N4 C7 C6 122.4(4) . . ?
N4 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N4 C9 C10 121.9(4) . . ?
N4 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 118.6(4) . . ?
C10 C11 H11 120.7 . . ?
C6 C11 H11 120.7 . . ?
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 N4 2.429(3) . ?
Hg1 Br2 2.4884(4) . ?
Hg1 Br1 2.4917(5) . ?
Hg1 Br1 3.0561(5) 1_655 ?
Br1 Hg1 3.0561(5) 1_455 ?
O1 C1 1.228(5) . ?
N1 C1 1.355(5) . ?
N1 C6 1.415(5) . ?
N1 H1N 0.80(5) . ?
N2 C5 1.338(5) . ?
N2 C2 1.344(5) . ?
N3 C4 1.339(6) . ?
N3 C3 1.341(5) . ?
N4 C7 1.343(5) . ?
N4 C9 1.350(5) . ?
C1 C2 1.507(6) . ?
C2 C3 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.392(6) . ?
C6 C11 1.395(6) . ?
C7 H7 0.9500 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N3 0.80(5) 2.46(5) 3.206(5) 155(4) 4_566
C3 H3 N2 0.95 2.40 3.213(6) 143.4 4_665
C4 H4 Br2 0.95 3.02 3.717(4) 131.2 4_565
C7 H7 Br2 0.95 3.12 3.745(4) 125.1 .
C9 H9 Br1 0.95 3.08 3.733(4) 127.3 .
C11 H11 Br2 0.95 3.05 3.722(4) 128.7 1_454
C11 H11 O1 0.95 2.38 2.879(5) 112.6 .
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
C6 N1 C1 O1 6.4(7) . . . . ?
C6 N1 C1 C2 -172.5(4) . . . . ?
C5 N2 C2 C3 -0.2(6) . . . . ?
C5 N2 C2 C1 178.2(3) . . . . ?
O1 C1 C2 N2 -177.4(4) . . . . ?
N1 C1 C2 N2 1.6(5) . . . . ?
O1 C1 C2 C3 1.1(6) . . . . ?
N1 C1 C2 C3 -179.9(4) . . . . ?
C4 N3 C3 C2 -0.3(6) . . . . ?
N2 C2 C3 N3 0.0(6) . . . . ?
C1 C2 C3 N3 -178.4(4) . . . . ?
C3 N3 C4 C5 0.7(6) . . . . ?
C2 N2 C5 C4 0.6(6) . . . . ?
N3 C4 C5 N2 -0.9(7) . . . . ?
C1 N1 C6 C7 -155.1(4) . . . . ?
C1 N1 C6 C11 28.4(6) . . . . ?
C9 N4 C7 C6 -0.9(6) . . . . ?
Hg1 N4 C7 C6 -179.4(3) . . . . ?
C11 C6 C7 N4 1.5(6) . . . . ?
N1 C6 C7 N4 -175.2(4) . . . . ?
C7 N4 C9 C10 -0.8(6) . . . . ?
Hg1 N4 C9 C10 177.7(3) . . . . ?
N4 C9 C10 C11 1.8(7) . . . . ?
C9 C10 C11 C6 -1.0(6) . . . . ?
C7 C6 C11 C10 -0.5(6) . . . . ?
N1 C6 C11 C10 176.0(4) . . . . ?
