Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane
Lyakhov, Alexander S.; Zatsepina, Marina V.; Artamonova, Tatiana V.; Gaponik, Pavel N.; Koldobskii, Grigorii I.; Acta Crystallographica Section E 63 (2007) o1145–o1147; doi:10.1107/S1600536807004400

data_2212447
_publ_section_title
;
 Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane
;
_journal_coeditor_code           BG2022
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1145
_journal_page_last               o1147
_journal_paper_doi               10.1107/S1600536807004400
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C33 H28 N16 S4'
_chemical_formula_moiety         'C33 H28 N16 S4'
_chemical_formula_sum            'C33 H28 N16 S4'
_chemical_formula_weight         776.95
_chemical_name_systematic
;
Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.418(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.213(4)
_cell_length_b                   7.1194(14)
_cell_length_c                   17.748(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.1
_cell_volume                     1801.7(8)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4358
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0637P)^2^+0.2533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2865
_reflns_number_total             4167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2212447
_cod_database_fobs_code          2212447