β″-(ET)3(MnCl4)(1,1,2-C2H3Cl3) (ET = bis(ethylenedithio)tetrathiafulvalene); a pressure-sensitive new molecular conductor with localized spins
Naito, Toshio; Inabe, Tamotsu; Takeda, Keiji; Awaga, Kunio; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi; Kakiuchi, Toru; Sawa, Hiroshi; Yamamoto, Takashi; Tajima, Hiroyuki; Journal of Materials Chemistry 11 (2001) 2221–; doi:10.1039/b102786g

data_7204967
_publ_section_title
;
 \b&#x2033;-(ET)3(MnCl4)(1,1,2-C2H3Cl3) (ET =
 bis(ethylenedithio)tetrathiafulvalene); a pressure-sensitive new
 molecular conductor with localized spins
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2221
_journal_paper_doi               10.1039/b102786g
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C32 H27 Cl7 Mn S24'
_chemical_formula_weight         1484.11
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.443(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.9182(5)
_cell_length_b                   29.591(2)
_cell_length_c                   10.1562(5)
_cell_measurement_reflns_used    18285
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2810.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       'oscillation photographs'
_diffrn_orient_matrix_UB_11      0.06361
_diffrn_orient_matrix_UB_12      -0.00308
_diffrn_orient_matrix_UB_13      0.09931
_diffrn_orient_matrix_UB_21      0.02453
_diffrn_orient_matrix_UB_22      0.03283
_diffrn_orient_matrix_UB_23      0.00207
_diffrn_orient_matrix_UB_31      -0.08237
_diffrn_orient_matrix_UB_32      0.00740
_diffrn_orient_matrix_UB_33      0.03220
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06591
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5946
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.69
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1494.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.390
_refine_ls_goodness_of_fit_ref   4.390
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.7750
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0891
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2322
_reflns_number_total             5946
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b102786g.txt
_cod_data_source_block           '_nait1'
_cod_original_cell_volume        2810.8(2)
_cod_original_sg_symbol_H-M      'P 21/m     '
_cod_original_formula_sum        'C32 H27 Cl7 Mn S24 '
_cod_database_code               7204967