Phenazin-5-ium hydrogen sulfate monohydrate
deGeorge, Joseph; Landee, Christopher P.; Turnbull, Mark M.; Acta Crystallographica Section E 69 (2013) o471–; doi:10.1107/S160053681300562X

data_2237700
_publ_section_title
;
 Phenazin-5-ium hydrogen sulfate monohydrate
;
_journal_coeditor_code           SJ5299
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o471
_journal_paper_doi               10.1107/S160053681300562X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H9 N2 +, H S O4 -, H2 O'
_chemical_formula_moiety         'C12 H9 N2 +, H O4 S -, H2 O'
_chemical_formula_sum            'C12 H12 N2 O5 S'
_chemical_formula_weight         296.30
_chemical_name_systematic
;
Phenazin-5-ium hydrogen sulfate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.693(4)
_cell_angle_beta                 87.202(5)
_cell_angle_gamma                76.412(5)
_cell_formula_units_Z            2
_cell_length_a                   5.6565(4)
_cell_length_b                   10.4019(6)
_cell_length_c                   10.9500(5)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.6591
_cell_measurement_theta_min      4.0387
_cell_volume                     625.49(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3789
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         4.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0466P)^2^+0.3904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2276
_reflns_number_total             2341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5299.cif
_cod_data_source_block           I
_cod_original_cell_volume        625.49(6)
_cod_database_code               2237700
_cod_database_fobs_code          2237700