Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes
Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran; The Journal of Physical Chemistry C 117 (2013) 16759–; doi:10.1021/jp4033029

data_1512137
_publ_section_title
;
 Molecular Origin of Isomerization Effects on Solid State Structures and
 Optoelectronic Properties: A Comparative Case Study of Isomerically Pure
 Dicyanomethylene Substituted Fused Dithiophenes
;
_journal_issue                   33
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              16759
_journal_paper_doi               10.1021/jp4033029
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C15 H20 O S2 Si2'
_chemical_formula_weight         336.61
_chemical_name_systematic
; 
 4,10-bis(trimethylsilyl)-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-on
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.9752(12)
_cell_length_b                   21.458(3)
_cell_length_c                   24.800(4)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.46
_cell_measurement_theta_min      2.51
_cell_volume                     3711.9(10)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15500
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_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     187
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0331P)^2^+1.6016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1903
_reflns_number_total             3451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp4033029_si_001.cif
_cod_data_source_block           (TMS)2-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Updated the _chemical_name_systematic data item value
 after consulting the original publication.

 Antanas Vaitkus,
 2021-04-27
;
_cod_original_cell_volume        3712.0(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1512137