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_7204091
_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 Fe0.5 N O7 S16'
_chemical_formula_weight         999.82
_chemical_name_common            ET4NH4Fe(OX)3C6H5NO2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2732(2)
_cell_length_b                   19.9494(3)
_cell_length_c                   35.0304(6)
_cell_measurement_temperature    120(2)
_cell_volume                     7169.6(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            30838
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       needle
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+25.2618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_obs         0.0724
_reflns_number_observed          6799
_reflns_number_total             8238
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101134k.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+25.2618P] 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^)+(0.0124P)^2^+25.2618P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C26 H20.50 Fe0.50 N O7 S16'
_cod_database_code               7204091