#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:14:41 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518212.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_4518212
loop_
_publ_author_name
'Sánchez-Férez, Francisco'
'Solans-Monfort, Xavier'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Influence of Aromatic Cations on the Structural Arrangement of Hg(II)
 Halides.
;
_journal_issue                   45
_journal_name_full               'ACS omega'
_journal_page_first              29357
_journal_page_last               29372
_journal_paper_doi               10.1021/acsomega.0c04175
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         '2(C12 H9 N2), Cl4 Hg, H2 O'
_chemical_formula_sum            'C24 H20 Cl4 Hg N4 O'
_chemical_formula_weight         722.83
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.8560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3186(6)
_cell_length_b                   10.6960(4)
_cell_length_c                   14.6085(5)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.40
_cell_volume                     2427.00(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7241
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         2.312
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    6.809
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.360
_refine_diff_density_max         1.602
_refine_diff_density_min         -2.548
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6814
_reflns_number_total             7241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c04175_si_004.cif
_cod_data_source_block           c20yb22_0ma_aa
_cod_depositor_comments
'Adding full bibliography for 4518208--4518213.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518212
_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.

;
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 0.22987(2) 0.56418(2) 0.52737(2) 0.01074(3) Uani 1 1 d . . . . .
Cl1 Cl 0.17991(3) 0.54512(4) 0.66808(4) 0.01316(9) Uani 1 1 d . . . . .
Cl2 Cl 0.37760(3) 0.46211(4) 0.56819(4) 0.01325(9) Uani 1 1 d . . . . .
Cl3 Cl 0.26061(3) 0.78050(4) 0.48619(4) 0.01436(9) Uani 1 1 d . . . . .
N3 N 0.16765(10) 0.02476(14) 0.63384(12) 0.0108(3) Uani 1 1 d . . . . .
Cl4 Cl 0.13755(4) 0.45980(4) 0.37871(4) 0.01826(10) Uani 1 1 d . . . . .
N1 N 0.53222(11) 0.73867(14) 0.58580(12) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.41759(10) 0.65433(13) 0.41950(11) 0.0110(3) Uani 1 1 d . . . . .
H2N H 0.425336 0.616746 0.475098 0.013 Uiso 1 1 calc R U . . .
C1 C 0.58884(13) 0.78119(17) 0.66529(14) 0.0151(4) Uani 1 1 d . . . . .
H1 H 0.591882 0.741262 0.724331 0.018 Uiso 1 1 calc R U . . .
C2 C 0.64473(13) 0.88190(18) 0.66757(14) 0.0151(4) Uani 1 1 d . . . . .
H2 H 0.684417 0.908206 0.726741 0.018 Uiso 1 1 calc R U . . .
C3 C 0.64139(14) 0.94192(15) 0.58337(16) 0.0128(4) Uani 1 1 d . . . . .
H3 H 0.678739 1.009983 0.583177 0.015 Uiso 1 1 calc R U . . .
C4 C 0.58130(12) 0.90020(16) 0.49729(13) 0.0098(3) Uani 1 1 d . . . . .
C5 C 0.57170(14) 0.95877(17) 0.40554(16) 0.0131(4) Uani 1 1 d . . . . .
H5 H 0.607471 1.027516 0.402011 0.016 Uiso 1 1 calc R U . . .
C6 C 0.51238(14) 0.91710(17) 0.32436(15) 0.0139(4) Uani 1 1 d . . . . .
H6 H 0.506505 0.957833 0.264895 0.017 Uiso 1 1 calc R U . . .
C7 C 0.45829(12) 0.81213(16) 0.32716(14) 0.0118(3) Uani 1 1 d . . . . .
C8 C 0.39568(13) 0.76513(17) 0.24526(14) 0.0146(4) Uani 1 1 d . . . . .
H8 H 0.388319 0.802495 0.184266 0.018 Uiso 1 1 calc R U . . .
C9 C 0.34474(13) 0.66469(18) 0.25308(15) 0.0161(4) Uani 1 1 d . . . . .
H9 H 0.301819 0.633552 0.198048 0.019 Uiso 1 1 calc R U . . .
C10 C 0.35736(13) 0.61010(17) 0.34273(14) 0.0137(4) Uani 1 1 d . . . . .
H10 H 0.322913 0.541076 0.349212 0.016 Uiso 1 1 calc R U . . .
C11 C 0.46749(12) 0.75419(15) 0.41628(13) 0.0089(3) Uani 1 1 d . . . . .
C12 C 0.52865(12) 0.79764(15) 0.50262(13) 0.0098(3) Uani 1 1 d . . . . .
N4 N 0.06348(10) -0.17451(13) 0.55880(12) 0.0118(3) Uani 1 1 d . . . . .
H4N H 0.086816 -0.163975 0.621145 0.014 Uiso 1 1 calc R U . . .
C13 C 0.21519(13) 0.19365(17) 0.51175(15) 0.0133(4) Uani 1 1 d . . . . .
H13 H 0.232545 0.250643 0.471359 0.016 Uiso 1 1 calc R U . . .
C14 C 0.24537(13) 0.20656(16) 0.60984(15) 0.0148(4) Uani 1 1 d . . . . .
H14 H 0.283637 0.272744 0.637950 0.018 Uiso 1 1 calc R U . . .
C15 C 0.21921(13) 0.12108(16) 0.66835(14) 0.0127(3) Uani 1 1 d . . . . .
H15 H 0.239422 0.132766 0.736048 0.015 Uiso 1 1 calc R U . . .
C16 C 0.13788(11) 0.01287(15) 0.53726(13) 0.0082(3) Uani 1 1 d . . . . .
C17 C 0.08118(12) -0.09023(16) 0.49811(14) 0.0095(3) Uani 1 1 d . . . . .
C18 C -0.02599(13) -0.29240(17) 0.42988(16) 0.0174(4) Uani 1 1 d . . . . .
H18 H -0.062491 -0.362419 0.407669 0.021 Uiso 1 1 calc R U . . .
C19 C -0.01008(13) -0.20895(17) 0.36558(15) 0.0154(4) Uani 1 1 d . . . . .
H19 H -0.035796 -0.221202 0.298455 0.018 Uiso 1 1 calc R U . . .
C20 C 0.04442(12) -0.10507(17) 0.39921(14) 0.0115(3) Uani 1 1 d . . . . .
C21 C 0.01218(13) -0.27261(16) 0.52780(15) 0.0149(4) Uani 1 1 d . . . . .
H21 H 0.001608 -0.329413 0.572890 0.018 Uiso 1 1 calc R U . . .
C22 C 0.06552(13) -0.01767(17) 0.33529(14) 0.0139(4) Uani 1 1 d . . . . .
H22 H 0.039992 -0.026341 0.267794 0.017 Uiso 1 1 calc R U . . .
C23 C 0.12134(15) 0.07678(17) 0.37020(16) 0.0139(4) Uani 1 1 d . . . . .
H23 H 0.136284 0.131797 0.326804 0.017 Uiso 1 1 calc R U . . .
C24 C 0.15822(12) 0.09515(17) 0.47143(14) 0.0103(3) Uani 1 1 d . . . . .
O1W O 0.11150(11) -0.20439(12) 0.75028(11) 0.0190(3) Uani 1 1 d D . . . .
H1WA H 0.1476(12) -0.2567(16) 0.7699(16) 0.023 Uiso 1 1 d D U . . .
H1WB H 0.1217(15) -0.1472(15) 0.7877(14) 0.023 Uiso 1 1 d D 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'
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'
O O 0.0106 0.0060 '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
Cl1 Hg1 Cl3 115.258(15) . . ?
Cl1 Hg1 Cl4 115.283(18) . . ?
Cl3 Hg1 Cl4 108.624(16) . . ?
Cl1 Hg1 Cl2 107.685(16) . . ?
Cl3 Hg1 Cl2 102.096(15) . . ?
Cl4 Hg1 Cl2 106.723(18) . . ?
C15 N3 C16 116.93(16) . . ?
C1 N1 C12 116.98(16) . . ?
C10 N2 C11 123.26(17) . . ?
C10 N2 H2N 118.4 . . ?
C11 N2 H2N 118.4 . . ?
N1 C1 C2 123.90(18) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.33(19) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.47(17) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C12 117.78(17) . . ?
C3 C4 C5 122.60(17) . . ?
C12 C4 C5 119.62(18) . . ?
C6 C5 C4 120.96(18) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.81(18) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C11 118.23(17) . . ?
C8 C7 C6 123.20(18) . . ?
C11 C7 C6 118.57(18) . . ?
C9 C8 C7 120.34(18) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.97(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 120.14(17) . . ?
N2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N2 C11 C7 119.02(17) . . ?
N2 C11 C12 119.50(16) . . ?
C7 C11 C12 121.47(16) . . ?
N1 C12 C4 123.54(18) . . ?
N1 C12 C11 117.90(16) . . ?
C4 C12 C11 118.56(16) . . ?
C21 N4 C17 122.61(18) . . ?
C21 N4 H4N 118.7 . . ?
C17 N4 H4N 118.7 . . ?
C14 C13 C24 119.43(17) . . ?
C14 C13 H13 120.3 . . ?
C24 C13 H13 120.3 . . ?
C13 C14 C15 119.43(17) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 123.33(18) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N3 C16 C24 124.54(16) . . ?
N3 C16 C17 117.95(15) . . ?
C24 C16 C17 117.51(17) . . ?
N4 C17 C20 119.47(17) . . ?
N4 C17 C16 119.27(17) . . ?
C20 C17 C16 121.26(16) . . ?
C19 C18 C21 118.98(17) . . ?
C19 C18 H18 120.5 . . ?
C21 C18 H18 120.5 . . ?
C18 C19 C20 120.16(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C17 C20 C19 118.35(17) . . ?
C17 C20 C22 119.17(17) . . ?
C19 C20 C22 122.44(18) . . ?
N4 C21 C18 120.42(18) . . ?
N4 C21 H21 119.8 . . ?
C18 C21 H21 119.8 . . ?
C23 C22 C20 120.64(19) . . ?
C23 C22 H22 119.7 . . ?
C20 C22 H22 119.7 . . ?
C22 C23 C24 120.98(18) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C13 C24 C16 116.28(17) . . ?
C13 C24 C23 123.37(17) . . ?
C16 C24 C23 120.35(17) . . ?
H1WA O1W H1WB 108.3(15) . . ?
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 Cl1 2.4412(5) . ?
Hg1 Cl3 2.4803(4) . ?
Hg1 Cl4 2.4952(5) . ?
Hg1 Cl2 2.5452(5) . ?
N3 C15 1.328(2) . ?
N3 C16 1.350(2) . ?
N1 C1 1.323(3) . ?
N1 C12 1.354(2) . ?
N2 C10 1.331(2) . ?
N2 C11 1.353(2) . ?
N2 H2N 0.8800 . ?
C1 C2 1.405(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(3) . ?
C3 H3 0.9500 . ?
C4 C12 1.410(2) . ?
C4 C5 1.444(3) . ?
C5 C6 1.356(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C7 C11 1.408(2) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.425(3) . ?
N4 C21 1.332(2) . ?
N4 C17 1.356(2) . ?
N4 H4N 0.8800 . ?
C13 C14 1.372(3) . ?
C13 C24 1.409(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.416(2) . ?
C16 C17 1.440(2) . ?
C17 C20 1.393(3) . ?
C18 C19 1.377(3) . ?
C18 C21 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.436(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.351(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(3) . ?
C23 H23 0.9500 . ?
O1W H1WA 0.799(9) . ?
O1W H1WB 0.803(9) . ?
