#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316170.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_4316170
loop_
_publ_author_name
'Thi Le Anh Nguyen'
'Rezan Demir-Cakan'
'Thomas Devic'
'Mathieu Morcrette'
'Tim Ahnfeldt'
'Pascale Auban-Senzier'
'Norbert Stock'
'Anne-Marie Goncalves'
'Yaroslav Filinchuk'
'Jean-Marie Tarascon'
'Gérard Férey'
_publ_section_title
;
 3-D Coordination Polymers Based on the Tetrathiafulvalenetetracarboxylate
 (TTF-TC) Derivative: Synthesis, Characterization, and Oxidation Issues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7135
_journal_page_last               7143
_journal_paper_doi               10.1021/ic100950n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         C10H2Cs2O8S4
_chemical_formula_sum            'C10 H2 Cs2 O8 S4'
_chemical_formula_weight         644.18
_chemical_name_common            CS2(TTF-TC)H2
_chemical_name_systematic
;
dicesiumtetrathiafulvalenedicarboxylic)dicarboxylate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 123.390(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.992(3)
_cell_length_b                   16.770(4)
_cell_length_c                   5.9356(15)
_cell_measurement_reflns_used    2143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_cell_volume                     830.4(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2874
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    4.929
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.3195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0443
_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/[σ²(Fo²)+(0.0275P)²+5.4047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                960
_reflns_number_total             1060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100950n_si_001_4.cif
_cod_data_source_block           MIL134Cs
_cod_database_code               4316170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.21524(3) 0.5000 0.0430(2) Uani 1 2 d S . .
S1 S 0.11951(17) 0.41187(8) 0.3256(3) 0.0342(3) Uani 1 1 d . . .
O1 O 0.2914(6) 0.3299(3) 0.8106(9) 0.0537(12) Uani 1 1 d . . .
C3 C 0.3062(7) 0.4006(3) 0.8681(11) 0.0373(12) Uani 1 1 d . . .
O2 O 0.3840(6) 0.4282(3) 1.1104(8) 0.0458(10) Uani 1 1 d D . .
C1 C 0.0504(9) 0.5000 0.1373(15) 0.0298(14) Uani 1 2 d S . .
C2 C 0.2255(6) 0.4598(3) 0.6383(10) 0.0291(10) Uani 1 1 d . . .
H2 H 0.391(13) 0.4819(13) 1.12(2) 0.044 Uiso 0.50 1 d PD . .
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'
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'
Cs Cs -0.3680 2.1192 '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
O2 Cs1 O2 77.61(16) 8_454 7_557 ?
O2 Cs1 O1 140.29(13) 8_454 . ?
O2 Cs1 O1 101.23(12) 7_557 . ?
O2 Cs1 O1 101.23(12) 8_454 2_556 ?
O2 Cs1 O1 140.29(13) 7_557 2_556 ?
O1 Cs1 O1 103.57(17) . 2_556 ?
O2 Cs1 O1 38.71(11) 8_454 8_454 ?
O2 Cs1 O1 116.31(11) 7_557 8_454 ?
O1 Cs1 O1 125.98(15) . 8_454 ?
O1 Cs1 O1 71.34(13) 2_556 8_454 ?
O2 Cs1 O1 116.31(11) 8_454 7_557 ?
O2 Cs1 O1 38.71(11) 7_557 7_557 ?
O1 Cs1 O1 71.34(13) . 7_557 ?
O1 Cs1 O1 125.98(15) 2_556 7_557 ?
O1 Cs1 O1 155.02(15) 8_454 7_557 ?
O2 Cs1 O1 97.90(11) 8_454 8_455 ?
O2 Cs1 O1 61.91(11) 7_557 8_455 ?
O1 Cs1 O1 116.80(13) . 8_455 ?
O1 Cs1 O1 79.27(13) 2_556 8_455 ?
O1 Cs1 O1 114.79(13) 8_454 8_455 ?
O1 Cs1 O1 59.22(14) 7_557 8_455 ?
O2 Cs1 O1 61.91(11) 8_454 7_556 ?
O2 Cs1 O1 97.90(11) 7_557 7_556 ?
O1 Cs1 O1 79.27(13) . 7_556 ?
O1 Cs1 O1 116.80(13) 2_556 7_556 ?
O1 Cs1 O1 59.22(14) 8_454 7_556 ?
O1 Cs1 O1 114.79(13) 7_557 7_556 ?
O1 Cs1 O1 155.30(14) 8_455 7_556 ?
O2 Cs1 C3 19.42(12) 8_454 8_454 ?
O2 Cs1 C3 97.01(12) 7_557 8_454 ?
O1 Cs1 C3 136.50(13) . 8_454 ?
O1 Cs1 C3 85.78(12) 2_556 8_454 ?
O1 Cs1 C3 19.30(12) 8_454 8_454 ?
O1 Cs1 C3 135.72(12) 7_557 8_454 ?
O1 Cs1 C3 106.66(11) 8_455 8_454 ?
O1 Cs1 C3 59.21(11) 7_556 8_454 ?
O2 Cs1 C3 97.01(12) 8_454 7_557 ?
O2 Cs1 C3 19.42(12) 7_557 7_557 ?
O1 Cs1 C3 85.78(12) . 7_557 ?
O1 Cs1 C3 136.50(13) 2_556 7_557 ?
O1 Cs1 C3 135.72(12) 8_454 7_557 ?
O1 Cs1 C3 19.30(12) 7_557 7_557 ?
O1 Cs1 C3 59.21(11) 8_455 7_557 ?
O1 Cs1 C3 106.66(11) 7_556 7_557 ?
C3 Cs1 C3 116.43(19) 8_454 7_557 ?
O2 Cs1 S1 120.78(9) 8_454 . ?
O2 Cs1 S1 145.82(9) 7_557 . ?
O1 Cs1 S1 45.55(8) . . ?
O1 Cs1 S1 68.74(10) 2_556 . ?
O1 Cs1 S1 86.81(8) 8_454 . ?
O1 Cs1 S1 115.30(8) 7_557 . ?
O1 Cs1 S1 133.13(7) 8_455 . ?
O1 Cs1 S1 71.57(7) 7_556 . ?
C3 Cs1 S1 104.21(10) 8_454 . ?
C3 Cs1 S1 131.27(9) 7_557 . ?
O2 Cs1 S1 145.82(9) 8_454 2_556 ?
O2 Cs1 S1 120.78(9) 7_557 2_556 ?
O1 Cs1 S1 68.74(10) . 2_556 ?
O1 Cs1 S1 45.55(8) 2_556 2_556 ?
O1 Cs1 S1 115.30(8) 8_454 2_556 ?
O1 Cs1 S1 86.81(8) 7_557 2_556 ?
O1 Cs1 S1 71.57(7) 8_455 2_556 ?
O1 Cs1 S1 133.13(7) 7_556 2_556 ?
C3 Cs1 S1 131.27(9) 8_454 2_556 ?
C3 Cs1 S1 104.21(10) 7_557 2_556 ?
S1 Cs1 S1 61.56(4) . 2_556 ?
C2 S1 C1 94.9(3) . . ?
C2 S1 Cs1 101.84(17) . . ?
C1 S1 Cs1 145.7(2) . . ?
C2 S1 Cs1 92.09(17) . 7_556 ?
C1 S1 Cs1 127.2(2) . 7_556 ?
Cs1 S1 Cs1 82.17(3) . 7_556 ?
C3 O1 Cs1 134.2(4) . . ?
C3 O1 Cs1 88.9(3) . 7_557 ?
Cs1 O1 Cs1 108.66(13) . 7_557 ?
C3 O1 Cs1 109.8(4) . 7_556 ?
Cs1 O1 Cs1 100.73(13) . 7_556 ?
Cs1 O1 Cs1 114.79(13) 7_557 7_556 ?
O1 C3 O2 124.6(5) . . ?
O1 C3 C2 117.6(5) . . ?
O2 C3 C2 117.8(5) . . ?
O1 C3 Cs1 71.8(3) . 7_557 ?
O2 C3 Cs1 52.9(3) . 7_557 ?
C2 C3 Cs1 169.9(4) . 7_557 ?
C3 O2 Cs1 107.7(3) . 7_557 ?
C3 O2 H2 113(6) . . ?
Cs1 O2 H2 139(7) 7_557 . ?
C1 C1 S1 122.4(2) 5_565 6_565 ?
C1 C1 S1 122.4(2) 5_565 . ?
S1 C1 S1 115.3(4) 6_565 . ?
C2 C2 C3 131.0(3) 6_565 . ?
C2 C2 S1 117.39(17) 6_565 . ?
C3 C2 S1 111.5(4) . . ?
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
Cs1 O2 3.086(4) 8_454 ?
Cs1 O2 3.086(4) 7_557 ?
Cs1 O1 3.109(5) . ?
Cs1 O1 3.109(5) 2_556 ?
Cs1 O1 3.503(5) 8_454 ?
Cs1 O1 3.503(5) 7_557 ?
Cs1 O1 3.543(5) 8_455 ?
Cs1 O1 3.543(5) 7_556 ?
Cs1 C3 3.687(5) 8_454 ?
Cs1 C3 3.687(5) 7_557 ?
Cs1 S1 3.8381(16) . ?
Cs1 S1 3.8381(16) 2_556 ?
S1 C2 1.746(5) . ?
S1 C1 1.749(4) . ?
S1 Cs1 3.9672(16) 7_556 ?
O1 C3 1.219(7) . ?
O1 Cs1 3.503(5) 7_557 ?
O1 Cs1 3.543(5) 7_556 ?
C3 O2 1.287(7) . ?
C3 C2 1.511(7) . ?
C3 Cs1 3.687(5) 7_557 ?
O2 Cs1 3.086(4) 7_557 ?
O2 H2 0.90(2) . ?
C1 C1 1.366(15) 5_565 ?
C1 S1 1.749(4) 6_565 ?
C2 C2 1.349(10) 6_565 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132286
