Formation of two-dimensional metals by weak intermolecular interactions based on the asymmetric EDO-TTF derivatives
Shao, Xiangfeng; Nakano, Yoshiaki; Yamochi, Hideki; Dubrovskiy, Alexander D.; Otsuka, Akihiro; Murata, Tsuyoshi; Yoshida, Yukihiro; Saito, Gunzi; Koshihara, Shin-ya; Journal of Materials Chemistry 18 (2008) 2131–; doi:10.1039/b717621j

data_7201873
_publ_section_title
;
 Formation of two-dimensional metals by weak intermolecular
 interactions based on the asymmetric EDO-TTF derivatives
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2131
_journal_paper_doi               10.1039/b717621j
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C9 H8 B0.5 F2 O2 S4'
_chemical_formula_sum            'C18 H16 B F4 O4 S8'
_chemical_formula_weight         639.66
_chemical_name_common
;bis-4,5-ethylenedioxy-4'-methyltetrathiafulvalene-
tetrafluoroborate
;
_chemical_name_systematic
;
bis-4,5-ethylenedioxy-4'-methyltetrathiafulvalene-tetrafluoroborate
;
_chemical_temperature_decomposition 423
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   28.7520(17)
_cell_length_b                   12.3690(12)
_cell_length_c                   6.9690(8)
_cell_measurement_temperature    295(2)
_cell_volume                     2478.4(4)
_computing_cell_refinement       'SHELX97 (Sheldrick, 1997)'
_computing_data_collection       'SHELX97 (Sheldrick, 1997)'
_computing_data_reduction        'SHELX97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 12.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Macscience DIP-2020K'
_diffrn_measurement_method       'flat imagine plate'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1351
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1351
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1304P)^2^+0.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                1010
_reflns_number_total             1351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717621j.txt
_cod_data_source_block           (MeEDO-TTF)2BF4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

'_chemical_melting_point'
tag was changed to '_chemical_temperature_decomposition' since the
value had been '423(decompose)'. The value '423(decompose)' was
changed to '423'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7201873