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_4306364
_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 Br2 S6)5, Cd2.50 C7 N7 S7, (C2 H3 Cl3)0.5'
_chemical_formula_sum            'C48 H21.5 Br10 Cd2.5 Cl1.5 N7 S37'
_chemical_formula_weight         3015.72
_chemical_name_common            '(EDT-TTF-Br2)5, Cd2.5(SCN)7, TCE'
_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             2007-07-17T09:40:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.7917(17)
_cell_angle_beta                 72.7663(15)
_cell_angle_gamma                69.5448(13)
_cell_formula_units_Z            2
_cell_length_a                   14.3707(4)
_cell_length_b                   18.0459(5)
_cell_length_c                   19.4342(4)
_cell_measurement_reflns_used    50990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     4503.7(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      0.109056E-1
_diffrn_orient_matrix_UB_12      0.502257E-1
_diffrn_orient_matrix_UB_13      -0.180258E-1
_diffrn_orient_matrix_UB_21      -0.767652E-1
_diffrn_orient_matrix_UB_22      0.289777E-1
_diffrn_orient_matrix_UB_23      0.171805E-1
_diffrn_orient_matrix_UB_31      0.57398E-2
_diffrn_orient_matrix_UB_32      0.120639E-1
_diffrn_orient_matrix_UB_33      0.04786
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62068
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    5.966
_exptl_absorpt_correction_T_max  0.6281
_exptl_absorpt_correction_T_min  0.3415
_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    2.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         20582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+5.0526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                12515
_reflns_number_total             20582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801207v_si_001_1.cif
_cod_data_source_block           Br2
_cod_original_formula_sum        'C48 H21.50 Br10 Cd2.50 Cl1.50 N7 S37'
_cod_database_code               4306364