(7a<i>R</i>*,12b<i>S</i>*)-8,12b-Dihydro-7a<i>H</i>-indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium hydrogen sulfate
Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Borisova, Galina N.; Borisov, Alexander V.; Khrustalev, Victor N.; Acta Crystallographica Section E 67 (2011) o3286–o3287; doi:10.1107/S1600536811047167

data_2232922
_publ_section_title
;
 (7a<i>R</i>*,12b<i>S</i>*)-8,12b-Dihydro-7a<i>H</i>-indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium
 hydrogen sulfate
;
_journal_coeditor_code           RK2313
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3286
_journal_page_last               o3287
_journal_paper_doi               10.1107/S1600536811047167
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H14 N Se +, H S O4 -'
_chemical_formula_moiety         'C18 H14 N Se +, H O4 S -'
_chemical_formula_sum            'C18 H15 N O4 S Se'
_chemical_formula_weight         420.34
_chemical_melting_point_gt       502
_chemical_melting_point_lt       503
_chemical_name_systematic
;
(7a<i>R</i>*,12b<i>S</i>*)-8,12b-Dihydro-7a<i>H</i>-
indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium
hydrogen sulfate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.005(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1355(11)
_cell_length_b                   19.5653(19)
_cell_length_c                   7.9609(8)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.18
_cell_volume                     1658.6(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14396
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.054P)^2^+2.36P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2902
_reflns_number_total             4007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2313.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232922
_cod_database_fobs_code          2232922