#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:35:42 +0300 (Sat, 14 May 2022) $
#$Revision: 275418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244922.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_7244922
loop_
_publ_author_name
'Lopes, Gonçalo'
'Gama, Vasco Pires Silva da'
'Santos, Isabel Cordeiro'
'Branco Lopes, Elsa'
'Brotas, Graça'
'Pereira, Laura C. J.'
'Cerdeira, Ana C.'
'Paixão, José António'
'Rabaça, Sandra'
'Almeida, Manuel'
_publ_section_title
;
 Bilayer conducting salts with polymeric anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00515H
_journal_year                    2022
_chemical_formula_sum            'C29 H14 Hg N5 S15'
_chemical_formula_weight         1113.94
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.893(4)
_cell_angle_beta                 90.969(5)
_cell_angle_gamma                94.432(5)
_cell_formula_units_Z            1
_cell_length_a                   4.9082(5)
_cell_length_b                   5.8283(4)
_cell_length_c                   30.957(2)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.64
_cell_volume                     879.46(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0755
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8709
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.303
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       needle
_exptl_crystal_F_000             543
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.088
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1076P)²+0.4223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1966
_reflns_number_total             3281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00515h2.cif
_cod_data_source_block           Comp5_S174Hg2SCN3
_cod_original_cell_volume        879.46(13)
_cod_database_code               7244922
_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   0.177
_shelx_estimated_absorpt_t_max   0.901
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
Hg1 Hg 0.5000 0.0000 0.5000 0.1046(5) Uani 1 2 d S . P . .
S7 S 0.413(3) 0.1326(12) 0.4327(2) 0.305(10) Uani 0.85 1 d D . P . .
C14 C 0.476(6) 0.419(4) 0.4419(7) 0.130(9) Uani 0.85 1 d D . P . .
N2 N 0.505(5) 0.606(3) 0.4457(6) 0.139(8) Uani 0.85 1 d D . P . .
S8 S 0.985(3) 0.1398(16) 0.4624(3) 0.1046(5) Uani 0.4 1 d D . P . .
C15 C 0.956(7) 0.427(3) 0.4711(13) 0.130(9) Uani 0.4 1 d D . P . .
N3 N 0.971(6) 0.621(3) 0.4806(11) 0.139(8) Uani 0.4 1 d D . P . .
S1 S 1.1467(6) 0.1586(5) 0.71185(10) 0.0514(8) Uani 1 1 d . . . . .
S2 S 0.9234(7) 0.6074(5) 0.65610(9) 0.0533(8) Uani 1 1 d . . . . .
S3 S 0.8020(5) 0.3378(4) 0.78151(8) 0.0383(6) Uani 1 1 d . . . . .
S4 S 0.6144(6) 0.7182(4) 0.73521(8) 0.0406(7) Uani 1 1 d . . . . .
S5 S 0.4357(5) 0.4939(4) 0.86324(8) 0.0369(6) Uani 1 1 d . . . . .
S6 S 0.2622(6) 0.8814(4) 0.81640(8) 0.0395(6) Uani 1 1 d . . . . .
N1 N -0.497(2) 1.2251(19) 0.9627(4) 0.063(3) Uani 1 1 d . . . . .
C1 C 1.211(3) 0.224(2) 0.6572(4) 0.061(3) Uani 1 1 d . . . . .
H1A H 1.3741 0.3296 0.6577 0.073 Uiso 1 1 calc R U . . .
H1B H 1.2523 0.0823 0.6407 0.073 Uiso 1 1 calc R U . . .
C2 C 1.000(3) 0.322(2) 0.6344(4) 0.061(3) Uani 1 1 d . . . . .
H2A H 0.8343 0.2197 0.6345 0.073 Uiso 1 1 calc R U . . .
H2B H 1.0519 0.3298 0.6045 0.073 Uiso 1 1 calc R U . . .
C3 C 0.9335(19) 0.3686(16) 0.7295(3) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.847(2) 0.5456(16) 0.7085(3) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.6066(19) 0.5732(16) 0.7820(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.4504(17) 0.6425(15) 0.8162(3) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.2093(19) 0.6705(16) 0.8895(3) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.1217(19) 0.8529(16) 0.8675(3) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.108(2) 0.6354(17) 0.9308(3) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.1651 0.5148 0.9457 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0586(19) 0.9988(16) 0.8862(3) 0.033(2) Uani 1 1 d . . . . .
H10 H -0.1144 1.1210 0.8716 0.039 Uiso 1 1 calc R U . . .
C11 C -0.072(2) 0.7780(19) 0.9490(3) 0.045(3) Uani 1 1 d . . . . .
H11 H -0.1397 0.7540 0.9762 0.054 Uiso 1 1 calc R U . . .
C12 C -0.156(2) 0.9614(17) 0.9269(3) 0.038(2) Uani 1 1 d . . . . .
C13 C -0.346(3) 1.105(2) 0.9467(4) 0.049(3) 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'
S S 0.1246 0.1234 '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
S7 Hg1 S7 180.0(3) 2_656 . ?
S7 Hg1 S8 110.2(4) 2_656 . ?
S7 Hg1 S8 69.8(4) . . ?
S7 Hg1 S8 69.8(4) 2_656 2_656 ?
S7 Hg1 S8 110.2(4) . 2_656 ?
S8 Hg1 S8 180.0 . 2_656 ?
S7 Hg1 S8 50.0(4) 2_656 2_756 ?
S7 Hg1 S8 130.0(4) . 2_756 ?
S8 Hg1 S8 62.1(3) . 2_756 ?
S8 Hg1 S8 117.9(3) 2_656 2_756 ?
S7 Hg1 S8 130.0(4) 2_656 1_455 ?
S7 Hg1 S8 50.0(4) . 1_455 ?
S8 Hg1 S8 117.9(3) . 1_455 ?
S8 Hg1 S8 62.1(3) 2_656 1_455 ?
S8 Hg1 S8 180.0 2_756 1_455 ?
C14 S7 S8 92.6(12) . 1_455 ?
C14 S7 Hg1 103.3(8) . . ?
S8 S7 Hg1 79.5(5) 1_455 . ?
N2 C14 S7 175(2) . . ?
C15 S8 N3 46.8(15) . 2_766 ?
C15 S8 S7 101.3(15) . 1_655 ?
N3 S8 S7 106.3(10) 2_766 1_655 ?
C15 S8 Hg1 96.8(16) . . ?
N3 S8 Hg1 83.0(10) 2_766 . ?
S7 S8 Hg1 161.4(4) 1_655 . ?
C15 S8 Hg1 112.3(12) . 1_655 ?
N3 S8 Hg1 80.0(8) 2_766 1_655 ?
S7 S8 Hg1 50.5(3) 1_655 1_655 ?
Hg1 S8 Hg1 117.9(3) . 1_655 ?
N3 C15 N3 90(3) . 2_766 ?
N3 C15 S8 170(3) . . ?
N3 C15 S8 82.2(16) 2_766 . ?
N3 C15 C15 55(2) . 2_766 ?
N3 C15 C15 35.9(15) 2_766 2_766 ?
S8 C15 C15 118(3) . 2_766 ?
C15 N3 C15 90(3) . 2_766 ?
C15 N3 S8 140(3) . 2_766 ?
C15 N3 S8 51.0(11) 2_766 2_766 ?
C3 S1 C1 102.3(5) . . ?
C4 S2 C2 98.7(6) . . ?
C5 S3 C3 95.5(5) . . ?
C5 S4 C4 95.4(5) . . ?
C7 S5 C6 94.9(5) . . ?
C6 S6 C8 96.0(5) . . ?
C2 C1 S1 117.4(10) . . ?
C2 C1 H1A 107.9 . . ?
S1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 S2 115.0(9) . . ?
C1 C2 H2A 108.5 . . ?
S2 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
S2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 S1 129.3(8) . . ?
C4 C3 S3 116.3(7) . . ?
S1 C3 S3 114.3(6) . . ?
C3 C4 S2 126.7(8) . . ?
C3 C4 S4 117.1(7) . . ?
S2 C4 S4 116.0(6) . . ?
C6 C5 S3 123.5(8) . . ?
C6 C5 S4 120.8(8) . . ?
S3 C5 S4 115.6(6) . . ?
C5 C6 S6 122.7(7) . . ?
C5 C6 S5 121.2(8) . . ?
S6 C6 S5 116.1(5) . . ?
C8 C7 C9 119.4(9) . . ?
C8 C7 S5 117.5(7) . . ?
C9 C7 S5 123.1(8) . . ?
C10 C8 C7 120.6(9) . . ?
C10 C8 S6 123.9(8) . . ?
C7 C8 S6 115.5(7) . . ?
C11 C9 C7 119.8(10) . . ?
C11 C9 H9 120.1 . . ?
C7 C9 H9 120.1 . . ?
C8 C10 C12 119.1(9) . . ?
C8 C10 H10 120.4 . . ?
C12 C10 H10 120.4 . . ?
C9 C11 C12 120.4(10) . . ?
C9 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C12 C11 120.7(9) . . ?
C10 C12 C13 120.5(10) . . ?
C11 C12 C13 118.8(10) . . ?
N1 C13 C12 178.8(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 S7 2.326(7) 2_656 ?
Hg1 S7 2.326(7) . ?
Hg1 S8 2.764(13) . ?
Hg1 S8 2.764(13) 2_656 ?
Hg1 S8 2.965(13) 2_756 ?
Hg1 S8 2.965(13) 1_455 ?
S7 C14 1.67(2) . ?
S7 S8 2.310(17) 1_455 ?
C14 N2 1.08(2) . ?
S8 C15 1.687(16) . ?
S8 N3 2.15(3) 2_766 ?
S8 S7 2.310(17) 1_655 ?
S8 Hg1 2.965(13) 1_655 ?
C15 N3 1.141(16) . ?
C15 N3 1.58(5) 2_766 ?
C15 C15 1.95(7) 2_766 ?
N3 C15 1.58(5) 2_766 ?
N3 S8 2.15(3) 2_766 ?
S1 C3 1.730(10) . ?
S1 C1 1.793(13) . ?
S2 C4 1.731(10) . ?
S2 C2 1.808(13) . ?
S3 C5 1.733(11) . ?
S3 C3 1.763(10) . ?
S4 C5 1.738(10) . ?
S4 C4 1.752(10) . ?
S5 C7 1.737(10) . ?
S5 C6 1.757(9) . ?
S6 C6 1.729(10) . ?
S6 C8 1.751(9) . ?
N1 C13 1.145(14) . ?
C1 C2 1.429(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.357(14) . ?
C5 C6 1.369(13) . ?
C7 C8 1.401(14) . ?
C7 C9 1.406(14) . ?
C8 C10 1.375(14) . ?
C9 C11 1.356(15) . ?
C9 H9 0.9300 . ?
C10 C12 1.384(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(16) . ?
