2',2'-(2,2'-Dithiodiphenylene)bis(1,1,3,3-tetramethylguanidine)
Neuba, Adam; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 63 (2007) o4661–o4661; doi:10.1107/S1600536807056486

data_2216300
_publ_section_title
;
 2',2'-(2,2'-Dithiodiphenylene)bis(1,1,3,3-tetramethylguanidine)
;
_journal_coeditor_code           BT2590
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4661
_journal_page_last               o4661
_journal_paper_doi               10.1107/S1600536807056486
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H32 N6 S2'
_chemical_formula_moiety         'C22 H32 N6 S2'
_chemical_formula_sum            'C22 H32 N6 S2'
_chemical_formula_weight         444.66
_chemical_name_systematic
;
2',2'-(2,2'-Dithiodiphenylene)bis(1,1,3,3-tetramethylguanidine)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.630(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5755(15)
_cell_length_b                   20.287(3)
_cell_length_c                   12.1172(17)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.36
_cell_volume                     2343.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20441
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2827
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.9072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0467P)^2^+0.561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4239
_reflns_number_total             5564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2590.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216300
_cod_database_fobs_code          2216300