Structural study of an electroactive allyl ester thiophenoazomethine for PDMS blending
Mulholland, Michael E.; Filiatrault, Heather L.; Maris, Thierry; Skene, W. G.; Journal of Molecular Structure 1320 (2025) 139416-1–139416-8; doi:10.1016/j.molstruc.2024.139416

data_1572854
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_section_title
;
 Structural study of an electroactive allyl ester thiophenoazomethine for
 PDMS blending
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              139416-1
_journal_page_last               139416-8
_journal_paper_doi               10.1016/j.molstruc.2024.139416
_journal_volume                  1320
_journal_year                    2025
_chemical_formula_moiety         'C30 H28 N4 O8 S3, C2 H6 O'
_chemical_formula_sum            'C32 H34 N4 O9 S3'
_chemical_formula_weight         714.81
_chemical_name_systematic
;
tetrakis(prop-2-en-1-yl) 2,2'-[thiene-2,5-diylbis(methanylylideneazanylylidene)]
bis(5-aminothiophene-3,4-dicarboxylate) ethanol solvate
;
_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_contact_author_email      thierry.maris@umontreal.ca
_audit_contact_author_name       'Thierry Maris'
_audit_contact_author_phone      '+1 514 340 4711 2579'
_audit_creation_date             2018-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                113.251(2)
_cell_angle_beta                 105.083(2)
_cell_angle_gamma                98.375(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2834(5)
_cell_length_b                   13.3905(5)
_cell_length_c                   13.4806(5)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.968
_cell_measurement_theta_min      3.314
_cell_volume                     1734.64(13)
_computing_cell_refinement
;       
SAINT (2013) V8.38A; Integration Software for 
Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;       
SAINT (2013) V8.38A; Integration Software for 
Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18061
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.993
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.5115
_exptl_absorpt_correction_T_min  0.4061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0769 before and 0.0435 after correction. The Ratio of 
minimum to maximum transmission is 0.7939. The \l/2 correction factor 
is Not present.'
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0530P)^2^+0.7038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5725
_reflns_number_total             6305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sken54.cif
_cod_data_source_block           sken54
_cod_original_cell_volume        1734.64(12)
_cod_database_code               1572854
_cod_database_fobs_code 1572854