New superconducting charge-transfer salts (BEDT-TTF)4[A·M(C2O4)3]·C6H5NO2 (A = H3O or NH4, M = Cr or Fe, BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene)
Rashid, Samina; Turner, Scott S.; Day, Peter; Howard, Judith A. K.; Guionneau, Philippe; McInnes, Eric J. L.; Mabbs, Frank E.; Clark, Robin J. H.; Firth, Steven; Biggs, Tim; Journal of Materials Chemistry 11 (2001) 2095–; doi:10.1039/b101134k

data_7204093
_publ_section_title
;
 New superconducting charge-transfer salts
 (BEDT-TTF)4[A&#x00B7;M(C2O4)3]&#x00B7;C6H5NO2 (A = H3O or NH4, M = Cr
 or Fe, BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2095
_journal_paper_doi               10.1039/b101134k
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C26 H20.5 Cr0.5 N O7 S16'
_chemical_formula_weight         997.89
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.7010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3039(2)
_cell_length_b                   20.0908(3)
_cell_length_c                   35.2508(4)
_cell_measurement_temperature    298(2)
_cell_volume                     7289.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1170
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34583
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.137
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4060
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0642P)^2^+1.3023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                4188
_reflns_number_total             8365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101134k.txt
_cod_data_source_block           etcrno
_cod_original_formula_sum        'C26 H20.50 Cr0.50 N O7 S16'
_cod_database_code               7204093