Olanzapinium dipicrate
Kavitha, C. N.; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S.; Dayananda, A. S.; Acta Crystallographica Section E 69 (2013) o232–o233; doi:10.1107/S1600536813000640

data_2237286
_publ_section_title
;
 Olanzapinium dipicrate
;
_journal_coeditor_code           BV2217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o232
_journal_page_last               o233
_journal_paper_doi               10.1107/S1600536813000640
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H22 N4 S 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C17 H22 N4 S 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C29 H26 N10 O14 S'
_chemical_formula_weight         770.66
_chemical_name_systematic
;
2-Methyl-4-(4-methylpiperazin-4-ium-1-yl)-10<i>H</i>-
thieno[2,3-<i>b</i>][1,5]benzodiazepinium bis(2,4,6-trinitrophenolate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1660(4)
_cell_length_b                   12.7349(2)
_cell_length_c                   23.3951(4)
_cell_measurement_reflns_used    14060
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3754
_cell_measurement_theta_min      3.4677
_cell_volume                     6604.01(19)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2012)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44193
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         72.52
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i> and <i>CrysAlis RED</i>; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0538P)^2^+2.5536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                5508
_reflns_number_total             6524
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2217.cif
_cod_data_source_block           I
_cod_original_cell_volume        6604.04(19)
_cod_database_code               2237286
_cod_database_fobs_code          2237286