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_7213159
_publ_section_title
;
 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_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                 112.43
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.45450(10)
_cell_length_b                   10.99390(10)
_cell_length_c                   23.0803(3)
_cell_measurement_temperature    120(2)
_cell_volume                     4328.43(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker smart CCD'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_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            35583
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.984
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+55.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                5750
_reflns_number_total             9892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905723dsup1.cif
_cod_data_source_block           ge120
_cod_original_cell_volume        4328.33(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7213159