Selenium-Containing Fused Bicyclic Heterocycle Diselenolodiselenole: Field Effect Transistor Study and Structure-Property Relationship.
Debnath, Sashi; Chithiravel, Sundaresan; Sharma, Sagar; Bedi, Anjan; Krishnamoorthy, Kothandam; Zade, Sanjio S.; ACS applied materials & interfaces 8 (2016) 18222–18230; doi:10.1021/acsami.6b02154

data_4516607
_publ_section_title
;
 Selenium-Containing Fused Bicyclic Heterocycle Diselenolodiselenole:
 Field Effect Transistor Study and Structure-Property Relationship.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              18222
_journal_page_last               18230
_journal_paper_doi               10.1021/acsami.6b02154
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 Se6'
_chemical_formula_sum            'C12 H6 Se6'
_chemical_formula_weight         623.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-13
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.124(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.640(6)
_cell_length_b                   11.0769(15)
_cell_length_c                   5.6402(7)
_cell_measurement_reflns_used    866
_cell_measurement_temperature    295.02(10)
_cell_measurement_theta_max      24.9760
_cell_measurement_theta_min      3.3090
_cell_volume                     1537.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_details
;
  1 omega   62.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -19.0000  120.0000 34

  2 omega  -14.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -99.0000   60.0000 67

  3 omega  -19.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -99.0000  120.0000 28

  4 omega   44.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -99.0000  120.0000 26

  5 omega  -55.00  -22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -77.0000   60.0000 33

  6 omega   30.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -77.0000   60.0000 40

  7 omega  -50.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6637  -19.0000  120.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0281199000
_diffrn_orient_matrix_UB_12      -0.0035442000
_diffrn_orient_matrix_UB_13      -0.0335983000
_diffrn_orient_matrix_UB_21      0.0009243000
_diffrn_orient_matrix_UB_22      -0.0635139000
_diffrn_orient_matrix_UB_23      0.0150732000
_diffrn_orient_matrix_UB_31      -0.0062779000
_diffrn_orient_matrix_UB_32      0.0071158000
_diffrn_orient_matrix_UB_33      0.1206143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2817
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                980
_reflns_number_total             1355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b02154_si_002.cif
_cod_data_source_block           ssz_sd_sec4se4
_cod_database_code               4516607
_chemical_oxdiff_formula         'C12 Se6 H6'
_reflns_odcompleteness_completeness 86.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32