Synthesis, crystal structure and properties of the semiconducting molecular charge‐transfer salt (bedt‐ttf)2Ge(C2O4)3ṡPhCN [bedt-ttf=bis(ethylenedithio)tetrathiafulvalene]
Martin, Lee; Turner, Scott S.; Day, Peter; Guionneau, Philippe; Howard, Judith A. K.; Uruichi, Mikio; Yakushi, Kyuya; Journal of Materials Chemistry 9 (1999) 2731–; doi:10.1039/a905723d

data_7213160
_publ_section_title
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 Synthesis, crystal structure and properties of the semiconducting
 molecular charge&#x2010;transfer salt (bedt&#x2010;ttf)2Ge(C2O4)3\.sPhCN
 [bedt-ttf=bis(ethylenedithio)tetrathiafulvalene]
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2731
_journal_paper_doi               10.1039/a905723d
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C33 H21 Ge N O12 S16'
_chemical_formula_weight         1209.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7332(6)
_cell_length_b                   11.0665(3)
_cell_length_c                   23.0587(7)
_cell_measurement_temperature    296(2)
_cell_volume                     4416.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.1550
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37525
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.512
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             2440
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.043
_refine_diff_density_rms         .187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.179
_refine_ls_goodness_of_fit_obs   1.661
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_restrained_S_obs      1.661
_refine_ls_R_factor_all          0.2701
_refine_ls_R_factor_obs          0.1071
_refine_ls_shift/esd_max         0.829
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2985
_refine_ls_wR_factor_obs         0.2345
_reflns_number_observed          3432
_reflns_number_total             10047
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905723dsup1.cif
_cod_data_source_block           Ge296K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7213160