Conducting polymers as anion-responsive chemical fuses.
Kim, Chungryeol; Lee, Dongwhan; Chemical communications (Cambridge, England) 57 (2021) 3773–3776; doi:10.1039/d1cc00416f

data_7128011
_publ_section_title
;
 Conducting polymers as anion-responsive chemical fuses.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3773
_journal_page_last               3776
_journal_paper_doi               10.1039/d1cc00416f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C20 H12 N4 S3), 2(H2 O)'
_chemical_formula_sum            'C40 H28 N8 O2 S6'
_chemical_formula_weight         845.06
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                67.688(2)
_cell_angle_beta                 84.053(2)
_cell_angle_gamma                77.848(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1280(2)
_cell_length_b                   12.4060(3)
_cell_length_c                   13.9115(3)
_cell_measurement_reflns_used    18644
_cell_measurement_temperature    93
_cell_measurement_theta_max      79.1290
_cell_measurement_theta_min      3.7240
_cell_volume                     1892.37(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -89.00  33.00   0.50    0.50    --    0.00 -77.00-150.00  244
  2  \w    -22.00 101.00   0.50    0.50    --   12.00  80.00 145.02  246
  3  \w    -61.00  54.00   0.50    0.50    --   28.00 -48.00-128.78  230
  4  \w      9.00 129.00   0.50    0.50    --   40.00  73.00 -94.35  240
  5  \w     -9.00 108.00   0.50    2.34    --   80.00 -62.00 -63.43  234
  6  \w     16.00 141.00   0.50    2.34    --  105.20 -82.00  60.00  250
  7  \w     16.00 139.00   0.50    2.34    --  105.20 -77.00-120.00  246
  8  \w     41.00 116.00   0.50    2.34    --  105.20 -82.00-120.00  150
  9  \w     17.00 140.00   0.50    2.34    --  105.20 -82.00   0.00  246
 10  \w    106.00 170.00   0.50    2.34    --  105.20  45.00  90.00  128
 11  \w     16.00 130.00   0.50    2.34    --  105.20 -61.00 150.00  228
 12  \w     48.00 128.00   0.50    2.34    --  105.20 -82.00 -90.00  160
 13  \w     17.00 141.00   0.50    2.34    --  105.20 -82.00 150.00  248
 14  \w     75.00 184.00   0.50    2.34    --  105.20  30.00  30.00  218
 15  \w    106.00 138.00   0.50    2.34    --  105.20 -82.00-180.00   64
 16  \w     26.00 129.00   0.50    2.34    --  105.20 -61.00   0.00  206
 17  \w    119.00 194.00   0.50    2.34    --  105.20  30.00  60.00  150
 18  \w    126.00 160.00   0.50    2.34    --  105.20  45.00 -60.00   68
 19  \w     75.00 179.00   0.50    2.34    --  105.20  30.00   0.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239778000
_diffrn_orient_matrix_UB_12      0.0283670000
_diffrn_orient_matrix_UB_13      0.0935977000
_diffrn_orient_matrix_UB_21      0.0338294000
_diffrn_orient_matrix_UB_22      -0.1335651000
_diffrn_orient_matrix_UB_23      0.0636847000
_diffrn_orient_matrix_UB_31      0.1231906000
_diffrn_orient_matrix_UB_32      0.0043417000
_diffrn_orient_matrix_UB_33      -0.0390159000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23101
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.829
_diffrn_reflns_theta_min         3.729
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.744
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.566
_exptl_crystal_size_min          0.516
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0849
_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/[\s^2^(Fo^2^)+(0.1744P)^2^+1.3301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6948
_reflns_number_total             7825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00416f2.cif
_cod_data_source_block           kcl-1a
_cod_depositor_comments          'Adding full bibliography for 7128011.cif.'
_cod_original_cell_volume        1892.37(7)
_cod_database_code               7128011
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     KCL-1A
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H00C-N00C
 2.12 with sigma of 0.02
 H00C-H00G
 2.12 with sigma of 0.02
 O00A-H00I
 2.12 with sigma of 0.02
 H00E-H00I
 2.12 with sigma of 0.02
 H00F-N00E
 2.12 with sigma of 0.02
 H00F-H00I
 2.12 with sigma of 0.02
 H00A-H00B
 2.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C04A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: S04(0.6) S006(0.5) C007(0.5) H007(0.5) S008(0.4) H01G(0.4)
 H019(0.6) H01I(0.6) H01L(0.4) H01H(0.5) H01A(0.5) H01J(0.5) H01B(0.5)
 S0AA(0.5) C0AA(0.5) H0AA(0.5) C0(0.6) H0(0.6) C04A(0.4) H04A(0.4)
5.a Free rotating group:
 O009(H00A,H00C), O00A(H00E,H00F)
5.b Aromatic/amide H refined with riding coordinates:
 C007(H007), N00B(H00B), N00D(H00D), N00G(H00G), N00I(H00I), C012(H012),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H01G),
 C019(H019), C01A(H01I), C01A(H01L), C01B(H01M), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01N), C01H(H01H), C01H(H01A), C01I(H01O),
 C01J(H01J), C01J(H01B), C01K(H01K), C0AA(H0AA), C0(H0), C04A(H04A)
;
_shelx_res_checksum              64129
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 8.269
_oxdiff_exptl_absorpt_empirical_full_min 0.293