(6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium chloride hemihydrate
Wang, Liang; Zhang, Chun-Mei; Guo, Jun-Xiang; Wu, Qiu-Ye; Hu, Hong-Gang; Acta Crystallographica Section E 67 (2011) o1743–o1744; doi:10.1107/S160053681100972X

data_2230774
_publ_section_title
;
 (6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium
 chloride hemihydrate
;
_journal_coeditor_code           LH5190
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1743
_journal_page_last               o1744
_journal_paper_doi               10.1107/S160053681100972X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H23 N2 S +, Cl -, 0.5H2 O'
_chemical_formula_moiety         'C15 H23 N2 S +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C15 H24 Cl N2 O0.5 S'
_chemical_formula_weight         306.87
_chemical_name_systematic
;
(6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene-
2,3,5,6,6a,7,11,11a,11b,11c-decahydro-
3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium
chloride hemihydrate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.793(5)
_cell_length_b                   7.793(5)
_cell_length_c                   52.59(5)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.989
_cell_measurement_theta_min      2.711
_cell_volume                     3194(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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       '\f and \w'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            11100
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.9145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.254
_refine_ls_abs_structure_details 'Flack (1983), 1023 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+2.0841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                2489
_reflns_number_total             2816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5190.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09
;
_cod_database_code               2230774
_cod_database_fobs_code          2230774