5,13-Disulfamoyl-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2(7),3,5,10,12,14-hexaen-1-ium chloride
Xu, Yichao; Jin, Shouwen; Zhu, Jianlong; Liu, YingJia; Shi, ChuanChuan; Acta Crystallographica Section E 67 (2011) o2730–; doi:10.1107/S1600536811038189

data_2231890
_publ_section_title
;
 5,13-Disulfamoyl-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2(7),3,5,10,12,14-hexaen-1-ium
 chloride
;
_journal_coeditor_code           HB6395
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2730
_journal_paper_doi               10.1107/S1600536811038189
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H17 N4 O4 S2 +, Cl -'
_chemical_formula_moiety         'C15 H17 N4 O4 S2, Cl'
_chemical_formula_sum            'C15 H17 Cl N4 O4 S2'
_chemical_formula_weight         416.90
_chemical_name_systematic
;
5,13-Disulfamoyl-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-
2(7),3,5,10,12,14-hexaen-1-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5247(11)
_cell_length_b                   18.5693(16)
_cell_length_c                   8.1489(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1647.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8082
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.964
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0953P)^2^+5.3108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                1944
_reflns_number_total             2895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6395.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231890
_cod_database_fobs_code          2231890