Crystal Chemistry and Physical Properties of Superconducting and Semiconducting Charge Transfer Salts of the Type (BEDT-TTF)4[AIMIII(C2O4)3].PhCN (AI= H3O, NH4, K; MIII= Cr, Fe, Co, Al; BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene)
Lee Martin; Scott S. Turner; Peter Day; Philippe Guionneau; Judith A. K. Howard; Dai E. Hibbs; Mark E. Light; Michael B. Hursthouse; Mikio Uruichi; Kyuyo Yakushi; Inorganic Chemistry 40 (2001) 1363–1371; doi:10.1021/ic001193u

data_4319424
_publ_section_title
;
 Crystal Chemistry and Physical Properties of Superconducting and
 Semiconducting Charge Transfer Salts of the Type
 (BEDT-TTF)4[AIMIII(C2O4)3].PhCN (AI= H3O, NH4, K; MIII= Cr, Fe, Co, Al;
 BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1363
_journal_page_last               1371
_journal_paper_doi               10.1021/ic001193u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C53 H41 Co N2 O12 S32'
_chemical_formula_weight         1982.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   10.34000(10)
_cell_length_b                   19.5016(2)
_cell_length_c                   35.7684(5)
_cell_measurement_temperature    150(2)
_cell_volume                     7212.57(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            50376
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_process_details   'SADABS (sheldrick, 1995)'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0500P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                7099
_reflns_number_total             8265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001193u_1.cif
_cod_data_source_block           CoOxalateET
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C53 H41 Co1 N2 O12 S32'
_cod_database_code               4319424