Phase transition at 320 K in a new layered organic metal conductor (BEDT-TTF)4CoBr4(C6H4Cl2)
Shilov, Gena V.; Zhilyaeva, Elena I.; Flakina, Alexandra M.; Torunova, Svetlana A.; Lyubovskii, Rustem B.; Aldoshin, Sergey M.; Lyubovskaya, Rimma N.; CrystEngComm 13 (2011) 1467–; doi:10.1039/c0ce00409j

data_7205351
_publ_section_title
;
 Phase transition at 320 K in a new layered organic metal conductor
 (BEDT-TTF)4CoBr4(C6H4Cl2)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1467
_journal_paper_doi               10.1039/c0ce00409j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         (C_10H_8S_8)_4(CoBr_4)(C_6H_4Cl_2)
_chemical_formula_sum            'C46 H36 Br4 Cl2 Co S32'
_chemical_formula_weight         2064.14
_chemical_name_common
;
bis(ethylenedithio)tetrathiafulvalenium_
tetrabromocobaltate(II)_dichlorobenzene_(4/1/1)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7420(14)
_cell_length_b                   9.7420(14)
_cell_length_c                   74.419(15)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     7063(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      343(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.3175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7257
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.565
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4100
_exptl_crystal_preparation
'electrocrystallization in 1,2-dichlorobenzene'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00031(3)
_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   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2886
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                987
_reflns_number_total             3465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00409J.TXT
_cod_data_source_block           kc343
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7205351