Square-lattice hybrid organic‒inorganic conducting layers in the τ phase of a TTF tertiary amide derivative
Cauliez, Pascal; Mézière, Cécile; Auban-Senzier, Pascale; Clérac, Rodolphe; Fourmigué, Marc; New Journal of Chemistry 32 (2008) 1561–; doi:10.1039/b801464g

data_7051952
_publ_section_title
;
 Square-lattice hybrid organic--inorganic conducting layers in the \t
 phase of a TTF tertiary amide derivative
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1561
_journal_paper_doi               10.1039/b801464g
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C11 H11 N O S6), C2 H3 Cl3, 2(Au Br2)'
_chemical_formula_sum            'C24 H25 Au2 Br4 Cl3 N2 O2 S12'
_chemical_formula_weight         1578.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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_date             2007-05-20T13:32:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.0260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.1481(5)
_cell_length_b                   11.0741(2)
_cell_length_c                   10.5643(2)
_cell_measurement_reflns_used    26639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_measurement_wavelength     0.71073
_cell_volume                     4343.24(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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 Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.99538E-2
_diffrn_orient_matrix_UB_12      0.206432E-1
_diffrn_orient_matrix_UB_13      0.84021E-1
_diffrn_orient_matrix_UB_21      0.34718E-2
_diffrn_orient_matrix_UB_22      -0.855414E-1
_diffrn_orient_matrix_UB_23      0.281967E-1
_diffrn_orient_matrix_UB_31      0.247873E-1
_diffrn_orient_matrix_UB_32      0.202707E-1
_diffrn_orient_matrix_UB_33      0.334238E-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  0.112
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45469
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    11.219
_exptl_absorpt_correction_T_max  0.6522
_exptl_absorpt_correction_T_min  0.0502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.15
_refine_ls_extinction_coef       0.00080(8)
_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   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0707P)^2^+15.2138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4145
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801464g.txt
_cod_data_source_block           import
_cod_database_code               7051952