New unsymmetrical donor dimethyl(ethylenedioxy)tetraselenafulvalene (DMEDO-TSeF): Structures and properties of its cation radical salts
Shirahata, Takashi; Kibune, Megumi; Imakubo, Tatsuro; Journal of Materials Chemistry 15 (2005) 4399–; doi:10.1039/b511820d

data_7203844
_publ_section_title
;
 New unsymmetrical donor dimethyl(ethylenedioxy)tetraselenafulvalene
 (DMEDO-TSeF): Structures and properties of its cation radical salts
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4399
_journal_paper_doi               10.1039/b511820d
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C10 H10 O2 Se4'
_chemical_formula_weight         478.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.478(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.958(4)
_cell_length_b                   8.285(2)
_cell_length_c                   11.867(3)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.91
_cell_volume                     1293.8(6)
_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      293
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9395
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        2.0
_diffrn_standards_number         58
_exptl_absorpt_coefficient_mu    11.323
_exptl_absorpt_correction_T_max  0.6013
_exptl_absorpt_correction_T_min  0.0703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                2234
_reflns_number_total             3223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511820d.txt
_cod_data_source_block           DMEDO-TSeF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203844