#------------------------------------------------------------------------------
#$Date: 2016-12-12 02:12:12 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/40/7204092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204092
loop_
_publ_author_name
'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'
_publ_section_title
;
 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)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.28340(10)
_cell_length_b                   19.91720(10)
_cell_length_c                   34.9399(2)
_cell_measurement_temperature    120(2)
_cell_volume                     7144.41(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            25199
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.160
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             4060
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+7.7070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          5249
_reflns_number_total             8179
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101134k.txt
_cod_data_source_block           etcrnobt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+7.7070P] 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^)+(0.0395P)^2^+7.7070P] 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 Cr0.50 N O7 S16'
_cod_database_code               7204092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 0.5000 0.07563(5) 0.2500 0.0150(2) Uani 1 d S . 0
S8 S 0.74145(10) 0.01038(5) -0.54449(3) 0.0150(2) Uani 1 d . . 0
S6 S 0.97455(10) 0.08752(5) -0.51917(3) 0.0162(2) Uani 1 d . . 0
S7 S 0.61413(10) 0.04308(5) -0.46376(3) 0.0152(2) Uani 1 d . . 0
S14 S 0.78300(10) 0.17425(5) -0.04902(3) 0.0157(2) Uani 1 d . . 0
S5 S 0.85059(10) 0.11834(5) -0.43902(3) 0.0162(2) Uani 1 d . . 0
S15 S 0.54436(10) 0.24684(5) -0.07507(3) 0.0157(2) Uani 1 d . . 0
S4 S 0.47616(10) 0.07480(5) -0.39341(3) 0.0167(2) Uani 1 d . . 0
S10 S 0.29286(10) 0.19065(5) 0.07899(3) 0.0183(2) Uani 1 d . . 0
S16 S 0.66524(10) 0.14336(5) 0.03122(3) 0.0153(2) Uani 1 d . . 0
S13 S 0.42163(10) 0.21350(5) 0.00738(3) 0.0162(2) Uani 1 d . . 0
S11 S 0.91738(10) 0.19508(5) -0.12040(3) 0.0178(2) Uani 1 d . . 0
S3 S 1.11080(10) 0.06872(6) -0.58987(3) 0.0224(3) Uani 1 d . . 0
S9 S 0.58755(10) 0.10976(6) 0.10905(3) 0.0175(2) Uani 1 d . . 0
S1 S 0.75393(11) 0.16152(6) -0.36474(3) 0.0205(2) Uani 1 d . . 0
S2 S 0.82832(10) -0.02003(6) -0.62175(3) 0.0186(2) Uani 1 d . . 0
S12 S 0.62633(11) 0.27505(6) -0.15251(3) 0.0211(3) Uani 1 d . . 0
C20 C 0.7796(4) 0.2090(2) -0.09500(11) 0.0142(9) Uani 1 d . . 0
C8 C 0.6127(4) 0.0855(2) -0.42000(11) 0.0147(9) Uani 1 d . . 0
C13 C 0.7736(4) 0.2623(2) -0.17774(12) 0.0235(10) Uani 1 d . . 0
H13A H 0.7512(4) 0.2642(2) -0.20566(12) 0.028 Uiso 1 calc R . 0
H13B H 0.8345(4) 0.2998(2) -0.17135(12) 0.028 Uiso 1 calc R . 0
C28 C 0.5449(4) 0.1463(2) 0.06443(11) 0.0136(8) Uani 1 d . . 0
C19 C 0.4322(4) 0.1786(2) 0.05359(11) 0.0143(9) Uani 1 d . . 0
C16 C 0.6678(4) 0.2410(2) -0.10740(11) 0.0144(9) Uani 1 d . . 0
C10 C 0.7227(4) 0.1197(2) -0.40806(11) 0.0138(9) Uani 1 d . . 0
O3 O 0.6469(3) 0.06467(14) 0.21636(7) 0.0170(6) Uani 1 d . . 0
C17 C 0.6280(4) 0.2020(2) -0.03853(11) 0.0143(9) Uani 1 d . . 0
C5 C 0.7663(4) 0.0727(2) -0.47515(11) 0.0139(9) Uani 1 d . . 0
C9 C 0.9718(4) 0.0527(2) -0.56511(11) 0.0143(9) Uani 1 d . . 0
C15 C 0.5761(4) 0.1879(2) -0.00425(11) 0.0142(9) Uani 1 d . . 0
O2 O 0.4185(3) 0.15086(14) 0.22032(8) 0.0213(7) Uani 1 d . . 0
C6 C 0.8639(4) 0.0174(2) -0.57694(11) 0.0139(9) Uani 1 d . . 0
C7 C 0.8205(4) 0.0591(2) -0.50883(11) 0.0135(8) Uani 1 d . . 0
O4 O 0.8132(3) -0.0074(2) 0.20874(8) 0.0271(7) Uani 1 d . . 0
C4 C 0.9829(4) -0.0146(2) -0.64324(12) 0.0228(10) Uani 1 d . . 0
H4A H 1.0414(4) -0.0496(2) -0.63183(12) 0.027 Uiso 1 calc R . 0
H4B H 0.9695(4) -0.0243(2) -0.67097(12) 0.027 Uiso 1 calc R . 0
O1 O 0.4012(3) 0.00973(14) 0.21802(7) 0.0173(6) Uani 1 d . . 0
C2 C 0.6342(5) 0.1284(2) -0.33386(12) 0.0297(12) Uani 1 d . . 0
H2A H 0.6786(5) 0.1190(2) -0.30854(12) 0.036 Uiso 1 calc R . 0
H2B H 0.5691(5) 0.1641(2) -0.33003(12) 0.036 Uiso 1 calc R . 0
O5 O 0.2118(3) -0.04638(15) 0.21513(8) 0.0223(7) Uani 1 d . . 0
C12 C 0.8430(4) 0.1964(2) -0.16856(11) 0.0217(10) Uani 1 d . . 0
H12A H 0.9111(4) 0.1892(2) -0.18706(11) 0.026 Uiso 1 calc R . 0
H12B H 0.7797(4) 0.1591(2) -0.17158(11) 0.026 Uiso 1 calc R . 0
C14 C 0.4296(4) 0.1027(2) 0.12901(11) 0.0161(9) Uani 1 d . . 0
H14A H 0.3795(4) 0.0670(2) 0.11511(11) 0.019 Uiso 1 calc R . 0
H14B H 0.4422(4) 0.0887(2) 0.15614(11) 0.019 Uiso 1 calc R . 0
C3 C 1.0492(4) 0.0527(2) -0.63840(11) 0.0222(10) Uani 1 d . . 0
H3A H 0.9864(4) 0.0885(2) -0.64634(11) 0.027 Uiso 1 calc R . 0
H3B H 1.1223(4) 0.0549(2) -0.65559(11) 0.027 Uiso 1 calc R . 0
C23 C 0.7260(4) 0.0170(2) 0.22743(12) 0.0204(10) Uani 1 d . . 0
C11 C 0.3498(4) 0.1666(2) 0.12721(11) 0.0186(9) Uani 1 d . . 0
H11A H 0.4032(4) 0.2036(2) 0.13871(11) 0.022 Uiso 1 calc R . 0
H11B H 0.2734(4) 0.1606(2) 0.14290(11) 0.022 Uiso 1 calc R . 0
C1 C 0.5633(5) 0.0671(2) -0.34669(12) 0.0311(12) Uani 1 d . . 0
H1A H 0.5002(5) 0.0554(2) -0.32743(12) 0.037 Uiso 1 calc R . 0
H1B H 0.6263(5) 0.0297(2) -0.34770(12) 0.037 Uiso 1 calc R . 0
C22 C 0.2935(4) -0.0102(2) 0.23171(12) 0.0160(9) Uani 1 d . . 0
O6 O 0.4071(3) 0.2634(2) 0.21934(9) 0.0306(8) Uani 1 d . . 0
C21 C 0.4489(4) 0.2101(2) 0.23252(12) 0.0214(10) Uani 1 d . . 0
O30 O 0.8947(4) 0.3447(2) 0.24623(10) 0.0447(10) Uani 1 d . . 0
N1 N 1.0000 0.3161(3) 0.2500 0.0322(14) Uani 1 d S . 0
C27 C 1.0000 0.2424(3) 0.2500 0.028(2) Uani 1 d S . 0
C26 C 1.0987(5) 0.2101(2) 0.23193(13) 0.0312(12) Uani 1 d . . 0
H26A H 1.1652(5) 0.2346(2) 0.22028(13) 0.037 Uiso 1 calc R . 0
C24 C 1.0000 0.1054(4) 0.2500 0.049(2) Uani 1 d S . 0
H24A H 1.0000 0.0577(4) 0.2500 0.074 Uiso 1 calc SR . 0
C25 C 1.0963(5) 0.1397(3) 0.2316(2) 0.043(2) Uani 1 d . . 0
H25A H 1.1604(5) 0.1154(3) 0.2188(2) 0.051 Uiso 1 calc R . 0
N2 N 0.0000 -0.1058(3) 0.2500 0.0310(14) Uani 1 d S . 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 O1 96.3(2) . 2_655 ?
O1 Cr1 O3 88.63(11) . . ?
O1 Cr1 O3 82.92(11) 2_655 . ?
O1 Cr1 O3 82.92(11) . 2_655 ?
O1 Cr1 O3 88.63(11) 2_655 2_655 ?
O3 Cr1 O3 167.3(2) . 2_655 ?
O1 Cr1 O2 91.04(12) . . ?
O1 Cr1 O2 172.27(12) 2_655 . ?
O3 Cr1 O2 95.00(12) . . ?
O3 Cr1 O2 94.57(12) 2_655 . ?
O1 Cr1 O2 172.27(12) . 2_655 ?
O1 Cr1 O2 91.04(12) 2_655 2_655 ?
O3 Cr1 O2 94.57(12) . 2_655 ?
O3 Cr1 O2 95.00(12) 2_655 2_655 ?
O2 Cr1 O2 81.7(2) . 2_655 ?
C7 S8 C6 95.5(2) . . ?
C7 S6 C9 95.5(2) . . ?
C5 S7 C8 95.1(2) . . ?
C17 S14 C20 95.6(2) . . ?
C5 S5 C10 95.5(2) . . ?
C17 S15 C16 95.3(2) . . ?
C8 S4 C1 96.8(2) . . ?
C19 S10 C11 101.8(2) . . ?
C15 S16 C28 95.3(2) . . ?
C15 S13 C19 95.1(2) . . ?
C20 S11 C12 99.2(2) . . ?
C9 S3 C3 100.4(2) . . ?
C28 S9 C14 101.0(2) . . ?
C10 S1 C2 104.3(2) . . ?
C6 S2 C4 101.7(2) . . ?
C16 S12 C13 102.5(2) . . ?
C16 C20 S11 127.6(3) . . ?
C16 C20 S14 116.7(3) . . ?
S11 C20 S14 115.7(2) . . ?
C10 C8 S4 125.3(3) . . ?
C10 C8 S7 117.4(3) . . ?
S4 C8 S7 117.1(2) . . ?
C12 C13 S12 114.4(3) . . ?
C19 C28 S16 117.1(3) . . ?
C19 C28 S9 127.5(3) . . ?
S16 C28 S9 115.3(2) . . ?
C28 C19 S10 129.4(3) . . ?
C28 C19 S13 116.8(3) . . ?
S10 C19 S13 113.8(2) . . ?
C20 C16 S12 128.8(3) . . ?
C20 C16 S15 117.1(3) . . ?
S12 C16 S15 114.1(2) . . ?
C8 C10 S1 127.8(3) . . ?
C8 C10 S5 116.3(3) . . ?
S1 C10 S5 115.9(2) . . ?
C23 O3 Cr1 113.0(2) . . ?
C15 C17 S15 123.1(3) . . ?
C15 C17 S14 121.7(3) . . ?
S15 C17 S14 115.2(2) . . ?
C7 C5 S7 123.4(3) . . ?
C7 C5 S5 121.3(3) . . ?
S7 C5 S5 115.3(2) . . ?
C6 C9 S3 128.5(3) . . ?
C6 C9 S6 117.0(3) . . ?
S3 C9 S6 114.4(2) . . ?
C17 C15 S13 123.5(3) . . ?
C17 C15 S16 120.8(3) . . ?
S13 C15 S16 115.7(2) . . ?
C21 O2 Cr1 115.6(3) . . ?
C9 C6 S8 116.8(3) . . ?
C9 C6 S2 128.1(3) . . ?
S8 C6 S2 115.1(2) . . ?
C5 C7 S6 122.7(3) . . ?
C5 C7 S8 122.2(3) . . ?
S6 C7 S8 115.2(2) . . ?
C3 C4 S2 114.3(3) . . ?
C22 O1 Cr1 114.8(2) . . ?
C1 C2 S1 117.5(3) . . ?
C13 C12 S11 112.1(3) . . ?
C11 C14 S9 114.6(3) . . ?
C4 C3 S3 113.2(3) . . ?
O4 C23 O3 126.2(4) . . ?
O4 C23 C22 119.0(4) . 2_655 ?
O3 C23 C22 114.7(4) . 2_655 ?
C14 C11 S10 113.9(3) . . ?
C2 C1 S4 114.2(3) . . ?
O5 C22 O1 125.7(4) . . ?
O5 C22 C23 121.2(4) . 2_655 ?
O1 C22 C23 113.1(4) . 2_655 ?
O6 C21 O2 126.6(4) . . ?
O6 C21 C21 119.9(3) . 2_655 ?
O2 C21 C21 113.5(2) . 2_655 ?
O30 N1 O30 124.6(6) . 2_755 ?
O30 N1 C27 117.7(3) . . ?
O30 N1 C27 117.7(3) 2_755 . ?
C26 C27 C26 124.7(7) 2_755 . ?
C26 C27 N1 117.7(3) 2_755 . ?
C26 C27 N1 117.7(3) . . ?
C27 C26 C25 117.1(5) . . ?
C25 C24 C25 121.2(7) . 2_755 ?
C24 C25 C26 120.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.968(3) . ?
Cr1 O1 1.968(3) 2_655 ?
Cr1 O3 1.979(3) . ?
Cr1 O3 1.979(3) 2_655 ?
Cr1 O2 1.981(3) . ?
Cr1 O2 1.981(3) 2_655 ?
S8 C7 1.744(4) . ?
S8 C6 1.748(4) . ?
S6 C7 1.739(4) . ?
S6 C9 1.747(4) . ?
S7 C5 1.740(4) . ?
S7 C8 1.748(4) . ?
S14 C17 1.746(4) . ?
S14 C20 1.747(4) . ?
S5 C5 1.745(4) . ?
S5 C10 1.750(4) . ?
S15 C17 1.744(4) . ?
S15 C16 1.751(4) . ?
S4 C8 1.741(4) . ?
S4 C1 1.823(4) . ?
S10 C19 1.745(4) . ?
S10 C11 1.816(4) . ?
S16 C15 1.741(4) . ?
S16 C28 1.745(4) . ?
S13 C15 1.739(4) . ?
S13 C19 1.755(4) . ?
S11 C20 1.737(4) . ?
S11 C12 1.808(4) . ?
S3 C9 1.742(4) . ?
S3 C3 1.804(4) . ?
S9 C28 1.753(4) . ?
S9 C14 1.810(4) . ?
S1 C10 1.741(4) . ?
S1 C2 1.808(4) . ?
S2 C6 1.753(4) . ?
S2 C4 1.800(4) . ?
S12 C16 1.746(4) . ?
S12 C13 1.814(4) . ?
C20 C16 1.363(5) . ?
C8 C10 1.364(5) . ?
C13 C12 1.520(6) . ?
C28 C19 1.360(5) . ?
O3 C23 1.295(5) . ?
C17 C15 1.368(5) . ?
C5 C7 1.358(5) . ?
C9 C6 1.359(5) . ?
O2 C21 1.287(5) . ?
O4 C23 1.238(5) . ?
C4 C3 1.509(6) . ?
O1 C22 1.294(5) . ?
C2 C1 1.478(6) . ?
O5 C22 1.227(5) . ?
C14 C11 1.512(5) . ?
C23 C22 1.550(6) 2_655 ?
C22 C23 1.550(6) 2_655 ?
O6 C21 1.225(5) . ?
C21 C21 1.565(9) 2_655 ?
O30 N1 1.224(4) . ?
N1 O30 1.224(4) 2_755 ?
N1 C27 1.469(8) . ?
C27 C26 1.384(6) 2_755 ?
C27 C26 1.384(6) . ?
C26 C25 1.403(7) . ?
C24 C25 1.391(7) . ?
C24 C25 1.391(7) 2_755 ?
