Polymorphism of terthiophene with surface confinement
Resel, Roland; Jones, Andrew O. F.; Schweicher, Guillaume; Fischer, Roland; Demitri, Nicola; Geerts, Yves Henri; IUCrJ 5 (2018) –; doi:10.1107/S2052252518003949

data_1549175
_publ_section_title
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 Polymorphism of terthiophene with surface confinement
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_journal_coeditor_code           RO5010SUP1
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252518003949
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C12 H8 S3'
_chemical_formula_sum            'C12 H8 S3'
_chemical_formula_weight         248.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 106.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            42
_cell_length_a                   43.822(9)
_cell_length_b                   5.689(1)
_cell_length_c                   48.331(10)
_cell_measurement_reflns_used    13964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      0.545
_cell_volume                     11535(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            127933
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         0.545
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker, 2012)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       'Flat plate'
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1903
_refine_ls_number_reflns         29739
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+17.6080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20951
_reflns_number_total             29739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ro5010.cif
_cod_data_source_block           I
_cod_original_cell_volume        11536(4)
_cod_database_code               1549175
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.994
_exptl_absorpt_special_details
;
SADABS was used to perform the Absorption correction.
Parameters refinement is based on 91107 reflections.
Ratio of minimum to maximum apparent transmission: 0.84227
The given Tmin and Tmax were generated using the SHELX SIZE command
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_shelx_res_checksum              51111
_shelx_hkl_checksum              41625