Anionic Layered Networks Reconstructed from [Cd(SCN)3]\ιnfty-Chains in Pseudo One-Dimensional Conducting Salts of Halogenated Tetrathiafulvalenes
Marc Fourmigué; Pascale Auban-Senzier; Inorganic Chemistry 47 (2008) 9979–9986; doi:10.1021/ic801207v

data_4306365
_publ_section_title
;
Anionic Layered Networks Reconstructed from [Cd(SCN)3]\\infty-Chains in
Pseudo One-Dimensional Conducting Salts of Halogenated Tetrathiafulvalenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9979
_journal_page_last               9986
_journal_paper_doi               10.1021/ic801207v
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C8 H4 I4 S6)2, Cd1.5(NCS)4, C2 H3 N, H2 O'
_chemical_formula_sum            'C22 H12 Cd1.5 I4 N5 O S16'
_chemical_formula_weight         1551.53
_chemical_name_common            '(EDT-TTF-I2)2 Cd1.5(NCS)4, CH3CN, H2O'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-07-17T11:08:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.318(8)
_cell_angle_beta                 95.7570(10)
_cell_angle_gamma                95.48590(10)
_cell_formula_units_Z            2
_cell_length_a                   8.79570(10)
_cell_length_b                   12.9571(2)
_cell_length_c                   19.6473(4)
_cell_measurement_reflns_used    25956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     2141.74(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.566573E-1
_diffrn_orient_matrix_UB_12      0.121088E-1
_diffrn_orient_matrix_UB_13      -0.435233E-1
_diffrn_orient_matrix_UB_21      -0.982686E-1
_diffrn_orient_matrix_UB_22      -0.26427E-2
_diffrn_orient_matrix_UB_23      0.214292E-1
_diffrn_orient_matrix_UB_31      0.199343E-1
_diffrn_orient_matrix_UB_32      0.793181E-1
_diffrn_orient_matrix_UB_33      0.212644E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37828
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.1913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.302
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+2.0422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                8004
_reflns_number_total             9766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801207v_si_001_2.cif
_cod_data_source_block           EDTI2Cd
_cod_original_cell_volume        2141.74(6)
_cod_original_formula_sum        'C22 H12 Cd1.50 I4 N5 O S16'
_cod_database_code               4306365