Preparation of a Mott insulator based on a BEDT-TTF charge transfer complex of hydrogen cyananilate: α'-(BEDT-TTF)2HCNAL
Zaman, Md. B.; Toyoda, J.; Morita, Y.; Nakamura, S.; Yamochi, H.; Saito, G.; Nishimura, K.; Yoneyama, N.; Enoki, T.; Nakasuji, K.; Journal of Materials Chemistry 11 (2001) 2211–; doi:10.1039/b101635k

data_7204111
_publ_section_title
;
 Preparation of a Mott insulator based on a BEDT-TTF charge transfer
 complex of hydrogen cyananilate: \a'-(BEDT-TTF)2HCNAL
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2211
_journal_paper_doi               10.1039/b101635k
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C28 H17 N2 O4 S16'
_chemical_formula_weight         958.41
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.12(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.606(3)
_cell_length_b                   6.773(3)
_cell_length_c                   34.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.2
_cell_volume                     1776.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            4741
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.00062(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2449
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0139
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                2449
_reflns_number_total             4076
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b101635k.txt
_cod_data_source_block           afc5r.xtl_master_file
_cod_original_cell_volume        1776.3(10)
_cod_original_formula_sum        'C28 H17 N2 O4 S16 '
_cod_database_code               7204111