Single Atom Substitution Alters the Polymorphic Transition Mechanism in Organic Electronic Crystals
Chung, Hyunjoong; Chen, Shanwen; Sengar, Nikita; Davies, Daniel W.; Garbay, Guillaume; Geerts, Yves H.; Clancy, Paulette; Diao, Ying; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b03436

data_4002926
_publ_section_title
;
 Single Atom Substitution Alters the Polymorphic Transition Mechanism in
 Organic Electronic Crystals
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b03436
_journal_year                    2019
_chemical_formula_moiety         'C22 H24 S2'
_chemical_formula_sum            'C22 H24 S2'
_chemical_formula_weight         352.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
; 
? 
;
_cell_angle_alpha                90
_cell_angle_beta                 93.755(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6338(12)
_cell_length_b                   6.3264(6)
_cell_length_c                   10.4185(9)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    370(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.79
_cell_volume                     962.47(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-4 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      370(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cd72vsx370
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_min         2.790
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             376
_exptl_crystal_id                cd72vsx370
_exptl_crystal_preparation
; 
The data crystal was mounted using super glue to affix the crystal to a 
glass fiber. 
;
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.160(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.2431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1383
_reflns_number_total             1786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b03436_si_004.cif
_cod_data_source_block           cd72vsx370
_cod_database_code               4002926
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014/6
_shelx_res_checksum              83219
_shelx_hkl_checksum              21096