#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:02:15 +0200 (jue 06 de ago de 2020) $
#$Revision: 254985 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/46/7704626.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_7704626
loop_
_publ_author_name
'Raju, Saravanan'
'Singh, Harkesh B.'
'Butcher, Ray J.'
_publ_section_title
;
 Metallophilic interactions: observations of the shortest
 metallophilicinteractions between closed shell
 (d¹⁰d¹⁰, d¹⁰d⁸,
 d⁸d⁸) metal ions [MM' M = Hg(ii) and Pd(ii) and M'
 = Cu(i), Ag(i), Au(i), and Pd(ii)].
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9099
_journal_page_last               9117
_journal_paper_doi               10.1039/d0dt01008a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H12 Ag F3 Hg N2 O3 S'
_chemical_formula_sum            'C19 H12 Ag F3 Hg N2 O3 S'
_chemical_formula_weight         713.83
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.168(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9206(3)
_cell_length_b                   12.2385(3)
_cell_length_c                   13.1387(3)
_cell_measurement_reflns_used    16133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2300
_cell_measurement_theta_min      2.3870
_cell_volume                     1880.51(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Rigaku CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25402
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.177
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.519
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0281
_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)+(0.0316P)²+5.1158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5117
_reflns_number_total             5556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01008a2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7704622--7704632.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704626
_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
Hg Hg 0.35324(2) 0.42623(2) 0.34339(2) 0.01783(5) Uani 1 1 d . . . . .
Ag Ag 0.51996(2) 0.58696(2) 0.38870(2) 0.02182(7) Uani 1 1 d . . . . .
N1 N 0.6342(2) 0.4473(2) 0.3828(2) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.3693(2) 0.6916(2) 0.3785(2) 0.0168(5) Uani 1 1 d . . . . .
C1 C 0.4827(3) 0.3106(3) 0.3518(3) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.4534(3) 0.2011(3) 0.3420(3) 0.0212(7) Uani 1 1 d . . . . .
H2A H 0.374825 0.181339 0.329259 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5365(3) 0.1181(3) 0.3503(3) 0.0206(7) Uani 1 1 d . . . . .
H3A H 0.513662 0.043623 0.343724 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6499(3) 0.1445(3) 0.3678(3) 0.0196(7) Uani 1 1 d . . . . .
H4A H 0.705862 0.088416 0.373708 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6841(3) 0.2552(3) 0.3772(3) 0.0168(6) Uani 1 1 d . . . . .
C6 C 0.8011(3) 0.2843(3) 0.3959(3) 0.0188(7) Uani 1 1 d . . . . .
H6A H 0.858171 0.229352 0.401122 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8315(3) 0.3916(3) 0.4063(3) 0.0203(7) Uani 1 1 d . . . . .
H7A H 0.909634 0.412565 0.417945 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7450(3) 0.4703(3) 0.3994(3) 0.0193(7) Uani 1 1 d . . . . .
H8A H 0.767178 0.544870 0.407134 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6003(3) 0.3391(3) 0.3704(2) 0.0156(6) Uani 1 1 d . . . . .
C10 C 0.2279(3) 0.5454(3) 0.3376(3) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.1139(3) 0.5168(3) 0.3137(3) 0.0228(7) Uani 1 1 d . . . . .
H11A H 0.094111 0.442018 0.301904 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0262(3) 0.5949(3) 0.3062(3) 0.0256(8) Uani 1 1 d . . . . .
H12A H -0.051399 0.572090 0.289800 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0512(3) 0.7026(3) 0.3222(3) 0.0230(7) Uani 1 1 d . . . . .
H13A H -0.008717 0.754636 0.317097 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1671(3) 0.7372(3) 0.3465(3) 0.0186(6) Uani 1 1 d . . . . .
C15 C 0.1960(3) 0.8495(3) 0.3614(3) 0.0217(7) Uani 1 1 d . . . . .
H15A H 0.137677 0.903243 0.356449 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3077(3) 0.8791(3) 0.3829(3) 0.0231(7) Uani 1 1 d . . . . .
H16A H 0.328641 0.953810 0.392420 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3922(3) 0.7973(3) 0.3908(3) 0.0193(7) Uani 1 1 d . . . . .
H17A H 0.470120 0.819246 0.405868 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2558(3) 0.6583(3) 0.3544(2) 0.0171(6) Uani 1 1 d . . . . .
S1 S 0.73512(7) 0.79988(8) 0.41443(7) 0.02072(17) Uani 1 1 d . . . . .
O1 O 0.6813(2) 0.7106(2) 0.4583(2) 0.0298(6) Uani 1 1 d . . . . .
O2 O 0.7866(3) 0.7704(4) 0.3283(3) 0.0462(9) Uani 1 1 d . . . . .
O3 O 0.6693(3) 0.8981(3) 0.4029(3) 0.0477(10) Uani 1 1 d . . . . .
C19 C 0.8560(4) 0.8290(4) 0.5189(4) 0.0344(10) Uani 1 1 d . . . . .
F1 F 0.8209(3) 0.8631(4) 0.6028(3) 0.0626(10) Uani 1 1 d . . . . .
F2 F 0.9209(3) 0.7416(3) 0.5421(3) 0.0591(9) Uani 1 1 d . . . . .
F3 F 0.9223(3) 0.9063(3) 0.4921(3) 0.0741(12) 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
C10 Hg C1 178.07(14) . . ?
C10 Hg Ag 89.43(10) . . ?
C1 Hg Ag 88.73(10) . . ?
N2 Ag N1 163.83(11) . . ?
N2 Ag O1 103.54(11) . . ?
N1 Ag O1 92.62(10) . . ?
N2 Ag Hg 81.77(8) . . ?
N1 Ag Hg 82.20(8) . . ?
O1 Ag Hg 169.50(7) . . ?
C8 N1 C9 118.7(3) . . ?
C8 N1 Ag 115.7(2) . . ?
C9 N1 Ag 125.4(2) . . ?
C17 N2 C18 118.8(3) . . ?
C17 N2 Ag 114.6(2) . . ?
C18 N2 Ag 126.4(2) . . ?
C2 C1 C9 118.4(3) . . ?
C2 C1 Hg 118.8(3) . . ?
C9 C1 Hg 122.7(3) . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 C9 119.9(3) . . ?
C6 C5 C9 119.0(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
N1 C8 C7 124.2(3) . . ?
N1 C8 H8A 117.9 . . ?
C7 C8 H8A 117.9 . . ?
N1 C9 C1 120.7(3) . . ?
N1 C9 C5 119.8(3) . . ?
C1 C9 C5 119.4(3) . . ?
C11 C10 C18 118.1(3) . . ?
C11 C10 Hg 119.9(3) . . ?
C18 C10 Hg 122.0(2) . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C18 C14 C15 119.4(3) . . ?
C18 C14 C13 119.4(3) . . ?
C15 C14 C13 121.2(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N2 C17 C16 123.8(3) . . ?
N2 C17 H17A 118.1 . . ?
C16 C17 H17A 118.1 . . ?
N2 C18 C14 119.7(3) . . ?
N2 C18 C10 120.4(3) . . ?
C14 C18 C10 119.9(3) . . ?
O3 S1 O2 116.0(3) . . ?
O3 S1 O1 113.7(2) . . ?
O2 S1 O1 114.6(2) . . ?
O3 S1 C19 104.7(2) . . ?
O2 S1 C19 104.3(2) . . ?
O1 S1 C19 101.3(2) . . ?
S1 O1 Ag 133.52(18) . . ?
F2 C19 F1 109.2(4) . . ?
F2 C19 F3 106.7(4) . . ?
F1 C19 F3 107.4(4) . . ?
F2 C19 S1 111.0(3) . . ?
F1 C19 S1 111.0(3) . . ?
F3 C19 S1 111.4(4) . . ?
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
Hg C10 2.079(3) . ?
Hg C1 2.081(3) . ?
Hg Ag 2.7777(3) . ?
Ag N2 2.189(3) . ?
Ag N1 2.196(3) . ?
Ag O1 2.478(3) . ?
N1 C8 1.327(4) . ?
N1 C9 1.386(4) . ?
N2 C17 1.325(5) . ?
N2 C18 1.390(4) . ?
C1 C2 1.385(5) . ?
C1 C9 1.419(5) . ?
C2 C3 1.409(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.413(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.414(5) . ?
C5 C9 1.423(5) . ?
C6 C7 1.361(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.401(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C10 C11 1.380(5) . ?
C10 C18 1.428(5) . ?
C11 C12 1.406(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.358(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.421(5) . ?
C13 H13A 0.9500 . ?
C14 C18 1.420(5) . ?
C14 C15 1.421(5) . ?
C15 C16 1.355(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.410(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
S1 O3 1.428(3) . ?
S1 O2 1.435(3) . ?
S1 O1 1.443(3) . ?
S1 C19 1.822(4) . ?
C19 F2 1.320(6) . ?
C19 F1 1.321(5) . ?
C19 F3 1.323(6) . ?
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
_geom_hbond_publ_flag
C8 H8A O1 0.95 2.42 3.170(5) 135.2 . yes
C17 H17A O3 0.95 2.57 3.501(5) 166.3 . yes
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
C9 C1 C2 C3 0.2(5) . . . . ?
Hg C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C9 1.2(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C9 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C9 N1 C8 C7 -0.6(5) . . . . ?
Ag N1 C8 C7 175.2(3) . . . . ?
C6 C7 C8 N1 -0.3(6) . . . . ?
C8 N1 C9 C1 -179.6(3) . . . . ?
Ag N1 C9 C1 5.2(4) . . . . ?
C8 N1 C9 C5 0.9(5) . . . . ?
Ag N1 C9 C5 -174.4(2) . . . . ?
C2 C1 C9 N1 -178.8(3) . . . . ?
Hg C1 C9 N1 -0.8(4) . . . . ?
C2 C1 C9 C5 0.8(5) . . . . ?
Hg C1 C9 C5 178.7(2) . . . . ?
C4 C5 C9 N1 178.0(3) . . . . ?
C6 C5 C9 N1 -0.4(5) . . . . ?
C4 C5 C9 C1 -1.5(5) . . . . ?
C6 C5 C9 C1 -179.9(3) . . . . ?
C18 C10 C11 C12 -0.4(5) . . . . ?
Hg C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C18 -0.3(5) . . . . ?
C12 C13 C14 C15 178.6(4) . . . . ?
C18 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C16 -179.0(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C18 N2 C17 C16 1.3(5) . . . . ?
Ag N2 C17 C16 177.3(3) . . . . ?
C15 C16 C17 N2 0.0(6) . . . . ?
C17 N2 C18 C14 -1.9(5) . . . . ?
Ag N2 C18 C14 -177.3(2) . . . . ?
C17 N2 C18 C10 178.2(3) . . . . ?
Ag N2 C18 C10 2.7(4) . . . . ?
C15 C14 C18 N2 1.2(5) . . . . ?
C13 C14 C18 N2 -179.8(3) . . . . ?
C15 C14 C18 C10 -178.8(3) . . . . ?
C13 C14 C18 C10 0.2(5) . . . . ?
C11 C10 C18 N2 -179.9(3) . . . . ?
Hg C10 C18 N2 -2.0(4) . . . . ?
C11 C10 C18 C14 0.2(5) . . . . ?
Hg C10 C18 C14 178.1(2) . . . . ?
O3 S1 O1 Ag 74.8(3) . . . . ?
O2 S1 O1 Ag -61.9(3) . . . . ?
C19 S1 O1 Ag -173.4(2) . . . . ?
O3 S1 C19 F2 176.1(3) . . . . ?
O2 S1 C19 F2 -61.6(4) . . . . ?
O1 S1 C19 F2 57.6(4) . . . . ?
O3 S1 C19 F1 54.5(4) . . . . ?
O2 S1 C19 F1 176.8(4) . . . . ?
O1 S1 C19 F1 -64.0(4) . . . . ?
O3 S1 C19 F3 -65.1(4) . . . . ?
O2 S1 C19 F3 57.1(4) . . . . ?
O1 S1 C19 F3 176.4(4) . . . . ?
