Structures of tetrathiabenzoquinone derivatives and the order‒disorder phase transition
Matsumoto, Shinya; Mizuguchi, Jin; Acta Crystallographica Section B 57 (2001) 82–87; doi:10.1107/S0108768100014087

data_2103570
_publ_section_title
;
 Structures of tetrathiabenzoquinone derivatives and the
 order--disorder phase transition
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              82
_journal_page_last               87
_journal_paper_doi               10.1107/S0108768100014087
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H8 O2 S4 '
_chemical_formula_sum            'C10 H8 O2 S4'
_chemical_formula_weight         288.41
_chemical_name_systematic
;
2,3,7,8-tetrahydro-benzo[1,2-b:4,5-b']bis[1,4]dithiin-5,10-dione
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.441(2)
_cell_length_b                   16.583(2)
_cell_length_c                   7.184(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.5
_cell_volume                     1124.7(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEPII(Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR92(Altomare et al, 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            703
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        .04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .959
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             592.00
_exptl_crystal_size_max          .250
_exptl_crystal_size_mid          .080
_exptl_crystal_size_min          .050
_refine_diff_density_max         .23
_refine_diff_density_min         -.17
_refine_ls_extinction_coef       .002(2)
_refine_ls_extinction_method
;
Zachariasen(1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_reflns         522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0293
_refine_ls_R_factor_gt           .0293
_refine_ls_shift/su_max          .0050
_refine_ls_shift/su_mean         .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo) + 0.00164|Fo|^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0501
_refine_ls_wR_factor_ref         .0501
_reflns_number_gt                522
_reflns_number_total             703
_reflns_threshold_expression     I>2.0sigma(I)
_cod_data_source_file            oa0031.cif
_cod_data_source_block           1phaseI
_cod_original_cell_volume        1124.8(5)
_cod_original_sg_symbol_H-M      'I b a m      '
_cod_original_formula_sum        'C10 H8 O2 S4 '
_cod_database_code               2103570
_cod_database_fobs_code          2103570