Spectroscopic, electronic and computational properties of a mixed tetrachalcogenafulvalene and its charge transfer complex
Walwyn, Robert J.; Chan, Bun; Usov, Pavel M.; Solomon, Marcello B.; Duyker, Samuel G.; Koo, Jin Young; Kawano, Masaki; Turner, Peter; Kepert, Cameron J.; D'Alessandro, Deanna M.; Journal of Materials Chemistry C 6 (2018) 1092–; doi:10.1039/C7TC03853D

data_7236926
_publ_section_title
;
 Spectroscopic, electronic and computational properties of a mixed
 tetrachalcogenafulvalene and its charge transfer complex
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1092
_journal_paper_doi               10.1039/C7TC03853D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C18 H8 N4 S Se3'
_chemical_formula_weight         549.22
_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_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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-2014/7
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.179(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4011(8)
_cell_length_b                   3.8012(3)
_cell_length_c                   18.4421(13)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      75.3980
_cell_measurement_theta_min      4.9340
_cell_volume                     842.86(11)
_computing_cell_refinement
;
  CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_data_collection
;
  CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_data_reduction
;
  CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
  ORTEP3 for Windows (Farrugia, L., 1997)
  ORTEPIII  (Burnett, N.M., Johnson,C.K., 1996). 
  WinGX (Farrugia, 1999)
  shelXle (H\"ubschle,C.B., et al., 2011) 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelxT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(1)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N to a nylon loop and quenched 
in a cold nitrogen gas stream from an Oxford Cryosystems Cryostream. 
;
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.539
_diffrn_reflns_theta_min         3.676
_exptl_absorpt_coefficient_mu    9.203
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  CrysAlisPro, Agilent Technologies,
  Version 1.171.37.35
  Empirical absorption correction using spherical 
  harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_description       'needle like priamtic'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^+11.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1598
_reflns_number_total             1749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03853d2.cif
_cod_data_source_block           TSTF-TCNQ_dmd15pt9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236926
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67214
_shelx_hkl_checksum              69453