Conducting mixed-valence salt of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) with the paramagnetic heteroleptic anion [CrIII(oxalate)2(2,2′-bipyridine)]−
Madalan, Augustin M.; Canadell, Enric; Auban-Senzier, Pascale; Brânzea, Diana; Avarvari, Narcis; Andruh, Marius; New Journal of Chemistry 32 (2008) 333–; doi:10.1039/b713030a

data_7051808
_publ_section_title
;
 Conducting mixed-valence salt of bis(ethylenedithio)tetrathiafulvalene
 (BEDT-TTF) with the paramagnetic heteroleptic anion
 [CrIII(oxalate)2(2,2&#x2032;-bipyridine)]&#x2212;&#x2009;
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              333
_journal_paper_doi               10.1039/b713030a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C36 H27 Cl3 Cr N2 O8 S16'
_chemical_formula_weight         1286.91
_chemical_name_common            (BEDT-TTF)2[Cr(ox)2(2,2'-bipy)],CHCl2CH2Cl
_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                 91.829(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4268(6)
_cell_length_b                   51.0126(19)
_cell_length_c                   8.3365(5)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      1.75
_cell_volume                     4857.0(4)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 0.5'
_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  0.1062
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26915
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.8365
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                4815
_reflns_number_total             7770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713030a.txt
_cod_data_source_block           ame11
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051808