2,3-Bis(2-methoxyphenyl)tetrazolium-5-thiolate‒acetone‒dichloromethane (1/0.4/0.1)
Eschwege, Karel G. von; Muller, Alfred; Acta Crystallographica Section E 65 (2009) o2–; doi:10.1107/S1600536808039731

data_2220463
_publ_section_title
;
 2,3-Bis(2-methoxyphenyl)tetrazolium-5-thiolate--acetone--dichloromethane
 (1/0.4/0.1)
;
_journal_coeditor_code           CV2466
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2
_journal_paper_doi               10.1107/S1600536808039731
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H14 N4 O2 S, 0.4C3 H6 O, 0.1C H2 Cl2'
_chemical_formula_moiety
'C15 H14 N4 O2 S, 0.4(C3 H6 O), 0.1(C H2 Cl2)'
_chemical_formula_sum            'C16.3 H16.6 Cl0.2 N4 O2.4 S'
_chemical_formula_weight         346.09
_chemical_name_systematic
;
2,3-Bis(2-methoxyphenyl)tetrazolium-5-thiolate--acetone--dichloromethane
(1/0.4/0.1)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5069(13)
_cell_length_b                   12.5245(7)
_cell_length_c                   13.2780(10)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.47
_cell_volume                     3244.0(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+1.1580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                2571
_reflns_number_total             4013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2466.cif
_cod_data_source_block           I
_cod_database_code               2220463
_cod_database_fobs_code          2220463