To bend or not to bend – are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity?
Conboy, Gary; Spencer, Howard J.; Angioni, Enrico; Kanibolotsky, Alexander L.; Findlay, Neil J.; Coles, Simon J.; Wilson, Claire; Pitak, Mateusz B.; Risko, Chad; Coropceanu, Veaceslav; Brédas, Jean-Luc; Skabara, Peter J.; Mater. Horiz. 3 (2016) 333–; doi:10.1039/C6MH00051G

data_1543209
_publ_section_title
;
 To bend or not to bend -- are heteroatom interactions within conjugated
 molecules effective in dictating conformation and planarity?
;
_journal_issue                   4
_journal_name_full               'Mater. Horiz.'
_journal_page_first              333
_journal_paper_doi               10.1039/C6MH00051G
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C26 H30 N4 S4'
_chemical_formula_sum            'C26 H30 N4 S4'
_chemical_formula_weight         526.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-03-14
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.144(7)
_cell_angle_beta                 93.192(7)
_cell_angle_gamma                117.597(8)
_cell_formula_units_Z            1
_cell_length_a                   8.5288(11)
_cell_length_b                   8.7463(11)
_cell_length_c                   9.9866(14)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     623.53(16)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b20 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b20 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b20 (Rigaku, 20112)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
scan:
    Number of images: 127
               Slice: -54.0000 - 73.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 14.0000
                 Phi: 25.0000
                 XTD: 45.0100
              2theta: -17.0180
scan:
    Number of images: 120
               Slice: -98.0000 - 22.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 77.0000
                 XTD: 45.0100
              2theta: -17.0180
scan:
    Number of images: 100
               Slice: -78.0000 - 22.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -129.0000
                 XTD: 45.0100
              2theta: -17.0180
scan:
    Number of images: 29
               Slice: -43.0000 - -14.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 25.0000
                 XTD: 45.0100
              2theta: -17.0180
scan:
    Number of images: 10
               Slice: -61.0000 - -51.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -15.0000
                 Phi: 128.0000
                 XTD: 45.0100
              2theta: -17.0180
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.007700
_diffrn_orient_matrix_UB_12      0.124891
_diffrn_orient_matrix_UB_13      -0.049734
_diffrn_orient_matrix_UB_21      0.119041
_diffrn_orient_matrix_UB_22      0.047422
_diffrn_orient_matrix_UB_23      -0.044535
_diffrn_orient_matrix_UB_31      0.007207
_diffrn_orient_matrix_UB_32      -0.018194
_diffrn_orient_matrix_UB_33      -0.103447
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5158
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b20 (Rigaku, 2011)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.1093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2175
_reflns_number_total             2823
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6mh00051g2.cif
_cod_data_source_block           2013ncs0176
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543209--1543212.cif.
;
_cod_original_cell_volume        623.53(14)
_cod_database_code               1543209
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H8A,H8B} of C8, H6 of C6, H5 of C5, {H12A,H12B} of C12, {H11A,H11B} of C11,
   {H10A,H10B} of C10, {H9A,H9B} of C9
 At 1.5 times of:
  {H13A,H13B,H13C} of C13
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;