#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:28:35 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231796.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_7231796
loop_
_publ_author_name
'Ma, Yuqing'
'Zhang, Yuyang'
'Kong, Lin'
'Yang, Jiaxiang'
_publ_section_title
;
 Rational molecular design: functional quinoline derivatives for PA
 detection, gaseous acid/base switching and anion-controlled fluorescence
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              94
_journal_paper_doi               10.1039/C8CE01747F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C26 H27 Hg N6 S3'
_chemical_formula_sum            'C26 H27 Hg N6 S3'
_chemical_formula_weight         720.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-13 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.012(5)
_cell_angle_beta                 100.682(5)
_cell_angle_gamma                90.099(5)
_cell_formula_units_Z            2
_cell_length_a                   11.226(5)
_cell_length_b                   11.535(5)
_cell_length_c                   11.969(5)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.33
_cell_volume                     1445.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13002
_diffrn_reflns_theta_full        24.36
_diffrn_reflns_theta_max         24.36
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  0.3877
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.6603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                3821
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01747f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231794--7231796.cif.
;
_cod_database_code               7231796
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.31715(2) 0.95412(2) 0.77908(2) 0.06883(11) Uani 1 1 d .
S2 S 0.40161(15) 0.77499(13) 0.82661(14) 0.0752(4) Uani 1 1 d .
S3 S 0.32427(19) 1.05722(18) 0.63065(18) 0.0980(6) Uani 1 1 d .
S1 S 0.11888(17) 1.00419(17) 0.84959(18) 0.0898(5) Uani 1 1 d .
N6 N 0.1261(11) 1.1967(10) 0.6688(8) 0.196(5) Uani 1 1 d .
C24 C 0.4789(6) 0.8443(5) 0.9627(7) 0.0758(17) Uani 1 1 d .
N2 N 0.8712(4) 0.6277(4) 0.8415(4) 0.0622(11) Uani 1 1 d .
C9 C 0.9518(5) 0.5603(5) 0.7784(5) 0.0610(13) Uani 1 1 d .
C4 C 0.8109(5) 0.5796(5) 0.9102(5) 0.0618(13) Uani 1 1 d .
C3 C 0.8343(5) 0.4622(5) 0.9190(5) 0.0606(13) Uani 1 1 d .
C22 C 0.7041(8) 0.8663(7) 0.7227(8) 0.106(2) Uani 1 1 d .
H22A H 0.7736 0.9056 0.7083 0.127 Uiso 1 1 calc R
H22B H 0.6838 0.9174 0.7969 0.127 Uiso 1 1 calc R
C1 C 0.6896(6) 0.4827(6) 1.0490(6) 0.0831(18) Uani 1 1 d .
H1 H 0.6488 0.4512 1.0951 0.100 Uiso 1 1 calc R
C25 C 0.1331(5) 0.9261(5) 0.9453(6) 0.0720(15) Uani 1 1 d .
C7 C 0.9205(5) 0.3941(5) 0.8558(5) 0.0631(13) Uani 1 1 d .
N5 N 0.1386(6) 0.8713(5) 1.0100(6) 0.1007(18) Uani 1 1 d .
C8 C 0.9758(5) 0.4451(5) 0.7848(5) 0.0646(14) Uani 1 1 d .
C11 C 1.1083(5) 0.5676(5) 0.6633(5) 0.0658(14) Uani 1 1 d .
H11 H 1.1416 0.5048 0.6898 0.079 Uiso 1 1 calc R
N1 N 0.9485(5) 0.2829(4) 0.8599(5) 0.0817(14) Uani 1 1 d .
H1A H 0.9997 0.2438 0.8192 0.098 Uiso 1 1 calc R
H1B H 0.9152 0.2503 0.9031 0.098 Uiso 1 1 calc R
C15 C 1.3013(5) 0.6702(6) 0.4267(5) 0.0713(15) Uani 1 1 d .
C17 C 1.1417(5) 0.7035(5) 0.5421(5) 0.0700(15) Uani 1 1 d .
H17 H 1.0769 0.7488 0.5653 0.084 Uiso 1 1 calc R
C5 C 0.7261(6) 0.6464(5) 0.9724(6) 0.0805(18) Uani 1 1 d .
H5 H 0.7100 0.7238 0.9674 0.097 Uiso 1 1 calc R
C10 C 1.0102(5) 0.6093(5) 0.7019(5) 0.0663(14) Uani 1 1 d .
H10 H 0.9756 0.6738 0.6792 0.080 Uiso 1 1 calc R
C12 C 1.1721(5) 0.6064(5) 0.5847(5) 0.0623(13) Uani 1 1 d .
C20 C 0.8437(6) 0.7507(5) 0.8332(6) 0.0717(16) Uani 1 1 d .
H20A H 0.9143 0.7877 0.8182 0.086 Uiso 1 1 calc R
H20B H 0.8266 0.8018 0.9089 0.086 Uiso 1 1 calc R
C21 C 0.7356(6) 0.7451(5) 0.7337(6) 0.0786(17) Uani 1 1 d .
H21A H 0.7533 0.6940 0.6582 0.094 Uiso 1 1 calc R
H21B H 0.6657 0.7068 0.7485 0.094 Uiso 1 1 calc R
N4 N 0.5321(7) 0.8880(5) 1.0574(6) 0.120(3) Uani 1 1 d .
C2 C 0.7715(5) 0.4168(5) 0.9897(5) 0.0719(15) Uani 1 1 d .
H2 H 0.7865 0.3395 0.9959 0.086 Uiso 1 1 calc R
C13 C 1.2691(6) 0.5432(6) 0.5461(6) 0.0783(17) Uani 1 1 d .
H13 H 1.2919 0.4771 0.5724 0.094 Uiso 1 1 calc R
C14 C 1.3333(6) 0.5735(6) 0.4706(6) 0.0812(17) Uani 1 1 d .
H14 H 1.3989 0.5290 0.4487 0.097 Uiso 1 1 calc R
N3 N 1.3609(5) 0.6984(6) 0.3473(5) 0.0933(17) Uani 1 1 d .
C19 C 1.3440(7) 0.8101(8) 0.3202(7) 0.106(2) Uani 1 1 d .
H19A H 1.2600 0.8137 0.2869 0.159 Uiso 1 1 calc R
H19B H 1.3928 0.8139 0.2633 0.159 Uiso 1 1 calc R
H19C H 1.3679 0.8778 0.3922 0.159 Uiso 1 1 calc R
C18 C 1.4577(7) 0.6264(8) 0.3040(7) 0.116(3) Uani 1 1 d .
H18A H 1.5288 0.6439 0.3665 0.174 Uiso 1 1 calc R
H18B H 1.4759 0.6463 0.2365 0.174 Uiso 1 1 calc R
H18C H 1.4329 0.5412 0.2801 0.174 Uiso 1 1 calc R
C6 C 0.6674(6) 0.6000(6) 1.0397(6) 0.0878(19) Uani 1 1 d .
H6 H 0.6117 0.6461 1.0803 0.105 Uiso 1 1 calc R
C16 C 1.2048(6) 0.7344(6) 0.4664(5) 0.0749(16) Uani 1 1 d .
H16 H 1.1819 0.8009 0.4408 0.090 Uiso 1 1 calc R
C23 C 0.5975(10) 0.8527(9) 0.6207(9) 0.150(4) Uani 1 1 d .
H23A H 0.6230 0.8179 0.5457 0.225 Uiso 1 1 calc R
H23B H 0.5674 0.9315 0.6247 0.225 Uiso 1 1 calc R
H23C H 0.5342 0.8002 0.6268 0.225 Uiso 1 1 calc R
C26 C 0.2095(9) 1.1432(7) 0.6563(7) 0.104(2) 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_3
S3 Hg1 S2 137.86(6) .
S3 Hg1 S1 106.24(6) .
S2 Hg1 S1 111.83(6) .
S3 Hg1 N4 93.39(16) 2_677
S2 Hg1 N4 95.80(14) 2_677
S1 Hg1 N4 101.92(19) 2_677
C24 S2 Hg1 98.84(19) .
C26 S3 Hg1 97.7(3) .
C25 S1 Hg1 97.8(2) .
N4 C24 S2 177.4(6) .
C9 N2 C4 120.5(4) .
C9 N2 C20 120.3(4) .
C4 N2 C20 119.1(4) .
N2 C9 C8 120.2(5) .
N2 C9 C10 120.0(5) .
C8 C9 C10 119.7(5) .
N2 C4 C5 120.9(5) .
N2 C4 C3 120.5(5) .
C5 C4 C3 118.6(5) .
C2 C3 C4 118.7(5) .
C2 C3 C7 122.5(5) .
C4 C3 C7 118.7(5) .
C21 C22 C23 110.4(7) .
C21 C22 H22A 109.6 .
C23 C22 H22A 109.6 .
C21 C22 H22B 109.6 .
C23 C22 H22B 109.6 .
H22A C22 H22B 108.1 .
C2 C1 C6 118.9(5) .
C2 C1 H1 120.5 .
C6 C1 H1 120.5 .
N5 C25 S1 177.6(6) .
N1 C7 C8 118.9(5) .
N1 C7 C3 122.6(5) .
C8 C7 C3 118.5(5) .
C9 C8 C7 121.5(5) .
C10 C11 C12 128.7(5) .
C10 C11 H11 115.7 .
C12 C11 H11 115.7 .
C7 N1 H1A 120.0 .
C7 N1 H1B 120.0 .
H1A N1 H1B 120.0 .
N3 C15 C16 122.2(6) .
N3 C15 C14 121.6(6) .
C16 C15 C14 116.1(5) .
C16 C17 C12 121.6(6) .
C16 C17 H17 119.2 .
C12 C17 H17 119.2 .
C6 C5 C4 121.1(6) .
C6 C5 H5 119.5 .
C4 C5 H5 119.5 .
C11 C10 C9 123.8(5) .
C11 C10 H10 118.1 .
C9 C10 H10 118.1 .
C13 C12 C17 116.0(5) .
C13 C12 C11 119.6(5) .
C17 C12 C11 124.5(5) .
N2 C20 C21 111.8(5) .
N2 C20 H20A 109.3 .
C21 C20 H20A 109.3 .
N2 C20 H20B 109.3 .
C21 C20 H20B 109.3 .
H20A C20 H20B 107.9 .
C22 C21 C20 113.6(6) .
C22 C21 H21A 108.8 .
C20 C21 H21A 108.8 .
C22 C21 H21B 108.8 .
C20 C21 H21B 108.8 .
H21A C21 H21B 107.7 .
C24 N4 Hg1 154.5(6) 2_677
C1 C2 C3 121.7(5) .
C1 C2 H2 119.1 .
C3 C2 H2 119.1 .
C14 C13 C12 123.0(6) .
C14 C13 H13 118.5 .
C12 C13 H13 118.5 .
C13 C14 C15 120.8(6) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C15 N3 C19 121.3(6) .
C15 N3 C18 120.8(6) .
C19 N3 C18 117.1(6) .
N3 C19 H19A 109.5 .
N3 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
N3 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N3 C18 H18A 109.5 .
N3 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
N3 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C5 C6 C1 120.9(6) .
C5 C6 H6 119.5 .
C1 C6 H6 119.5 .
C17 C16 C15 122.5(6) .
C17 C16 H16 118.8 .
C15 C16 H16 118.8 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
N6 C26 S3 175.8(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S3 2.4364(18) .
Hg1 S2 2.4547(17) .
Hg1 S1 2.5297(19) .
Hg1 N4 2.563(6) 2_677
S2 C24 1.648(8) .
S3 C26 1.643(9) .
S1 C25 1.650(7) .
N6 C26 1.130(10) .
C24 N4 1.136(8) .
N2 C9 1.374(7) .
N2 C4 1.388(6) .
N2 C20 1.482(7) .
C9 C8 1.378(7) .
C9 C10 1.459(7) .
C4 C5 1.401(8) .
C4 C3 1.412(7) .
C3 C2 1.408(7) .
C3 C7 1.426(7) .
C22 C21 1.481(9) .
C22 C23 1.513(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C1 C2 1.355(8) .
C1 C6 1.410(9) .
C1 H1 0.9300 .
C25 N5 1.135(8) .
C7 N1 1.334(6) .
C7 C8 1.399(7) .
C11 C10 1.307(7) .
C11 C12 1.453(7) .
C11 H11 0.9300 .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
C15 N3 1.373(7) .
C15 C16 1.387(8) .
C15 C14 1.394(9) .
C17 C16 1.374(8) .
C17 C12 1.386(8) .
C17 H17 0.9300 .
C5 C6 1.353(8) .
C5 H5 0.9300 .
C10 H10 0.9300 .
C12 C13 1.382(8) .
C20 C21 1.521(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
N4 Hg1 2.563(6) 2_677
C2 H2 0.9300 .
C13 C14 1.377(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
N3 C19 1.427(10) .
N3 C18 1.444(9) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C6 H6 0.9300 .
C16 H16 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
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_4
S3 Hg1 S2 C24 119.6(3) . .
S1 Hg1 S2 C24 -87.3(2) . .
N4 Hg1 S2 C24 18.1(3) 2_677 .
S2 Hg1 S3 C26 165.6(3) . .
S1 Hg1 S3 C26 11.5(3) . .
N4 Hg1 S3 C26 -91.9(4) 2_677 .
S3 Hg1 S1 C25 179.5(2) . .
S2 Hg1 S1 C25 17.9(2) . .
N4 Hg1 S1 C25 -83.4(3) 2_677 .
Hg1 S2 C24 N4 158(16) . .
C4 N2 C9 C8 -1.5(8) . .
C20 N2 C9 C8 -179.0(5) . .
C4 N2 C9 C10 177.0(5) . .
C20 N2 C9 C10 -0.5(8) . .
C9 N2 C4 C5 -178.3(5) . .
C20 N2 C4 C5 -0.8(8) . .
C9 N2 C4 C3 1.9(8) . .
C20 N2 C4 C3 179.4(5) . .
N2 C4 C3 C2 179.9(5) . .
C5 C4 C3 C2 0.1(8) . .
N2 C4 C3 C7 -0.2(8) . .
C5 C4 C3 C7 180.0(5) . .
Hg1 S1 C25 N5 -143(14) . .
C2 C3 C7 N1 -0.5(9) . .
C4 C3 C7 N1 179.6(5) . .
C2 C3 C7 C8 178.1(5) . .
C4 C3 C7 C8 -1.8(8) . .
N2 C9 C8 C7 -0.7(8) . .
C10 C9 C8 C7 -179.1(5) . .
N1 C7 C8 C9 -179.1(5) . .
C3 C7 C8 C9 2.3(8) . .
N2 C4 C5 C6 -179.8(6) . .
C3 C4 C5 C6 -0.1(10) . .
C12 C11 C10 C9 178.1(5) . .
N2 C9 C10 C11 162.1(5) . .
C8 C9 C10 C11 -19.5(9) . .
C16 C17 C12 C13 -0.2(9) . .
C16 C17 C12 C11 -179.0(5) . .
C10 C11 C12 C13 -174.4(6) . .
C10 C11 C12 C17 4.4(10) . .
C9 N2 C20 C21 91.1(6) . .
C4 N2 C20 C21 -86.4(6) . .
C23 C22 C21 C20 179.0(7) . .
N2 C20 C21 C22 179.5(6) . .
S2 C24 N4 Hg1 153(15) . 2_677
C6 C1 C2 C3 -0.2(10) . .
C4 C3 C2 C1 0.0(9) . .
C7 C3 C2 C1 -179.9(6) . .
C17 C12 C13 C14 0.4(9) . .
C11 C12 C13 C14 179.3(6) . .
C12 C13 C14 C15 -1.3(10) . .
N3 C15 C14 C13 -177.1(6) . .
C16 C15 C14 C13 1.9(9) . .
C16 C15 N3 C19 13.1(9) . .
C14 C15 N3 C19 -167.9(6) . .
C16 C15 N3 C18 -177.4(6) . .
C14 C15 N3 C18 1.6(10) . .
C4 C5 C6 C1 -0.1(11) . .
C2 C1 C6 C5 0.3(11) . .
C12 C17 C16 C15 0.9(9) . .
N3 C15 C16 C17 177.3(6) . .
C14 C15 C16 C17 -1.7(9) . .
Hg1 S3 C26 N6 -90(11) . .
