Phase transitions in θ-(ET)4MnBr4(C6H6−nCln) (n = 1, 2) driven by ordering in anion and/or cation layers
Zhilyaeva, Elena I.; Shilov, Gennadii V.; Torunova, Svetlana A.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergey I.; Aldoshin, Sergey M.; Lyubovskaya, Rimma N.; CrystEngComm 16 (2014) 10103–; doi:10.1039/C4CE01440E

data_7218672
_publ_section_title
;
 Phase transitions in \q-(ET)4MnBr4(C6H6&#x2212;nCln) (n = 1, 2) driven by
 ordering in anion and/or cation layers
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10103
_journal_paper_doi               10.1039/C4CE01440E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         (C_10H_8S_8)_4(MnBr_4)(C_6H_5Cl)
_chemical_formula_sum            'C46 H37 Br4 Cl Mn S32'
_chemical_formula_weight         2025.71
_chemical_name_common
bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate(II)_chlorobenzene_(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                   9.6621(2)
_cell_length_b                   9.6621(2)
_cell_length_c                   74.3763(15)
_cell_measurement_temperature    260(2)
_cell_volume                     6943.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            6820
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.530
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4028
_exptl_crystal_preparation       chlorobenzene
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0497
_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/[\s^2^(Fo^2^)+(0.0757P)^2^+22.3905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                2484
_reflns_number_total             3507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01440e1.cif
_cod_data_source_block           clb260
_cod_original_cell_volume        6943.5(3)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7218672