Dioxopromethazinium picrate
Harrison, William T. A.; Ashok, M. A.; Yathirajan, H. S.; Narayana Achar, B.; Acta Crystallographica Section E 63 (2007) o3277–o3277; doi:10.1107/S1600536807029194

data_2214094
_publ_section_title
;
 Dioxopromethazinium picrate
;
_journal_coeditor_code           BT2393
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3277
_journal_page_last               o3277
_journal_paper_doi               10.1107/S1600536807029194
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H21 N2 O2 S +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C17 H21 N2 O2 S +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C23 H23 N5 O9 S'
_chemical_formula_weight         545.52
_chemical_name_common            'Dioxopromethazinium picrate'
_chemical_name_systematic
;
[1-(9,9-dioxo-10H-phenothiazin-10-yl)-2-propyl]dimethylammonium
2,4,6-trinitrophenolate
;
_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                108.3020(10)
_cell_angle_beta                 90.7510(10)
_cell_angle_gamma                95.5360(10)
_cell_formula_units_Z            6
_cell_length_a                   11.1260(7)
_cell_length_b                   17.6054(10)
_cell_length_c                   20.2297(12)
_cell_measurement_reflns_used    5649
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      4.40
_cell_volume                     3740.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23750
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         14116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0814P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                7577
_reflns_number_total             14116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2393.cif
_cod_data_source_block           I
_cod_database_code               2214094
_cod_database_fobs_code          2214094