Olazipinium nicotinate
K. Ravikumar; G. Y. S. K. Swamy; B. Sridhar; S. Roopa; Acta Crystallographica Section E 61 (2005) o2720–o2723; doi:10.1107/S160053680502369X

data_2206362
_publ_section_title
;
 Olazipinium nicotinate
;
_journal_coeditor_code           BT6703
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2720
_journal_page_last               o2723
_journal_paper_doi               10.1107/S160053680502369X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H21 N4 S +, C6 H4 N O2 -'
_chemical_formula_moiety         'C17 H21 N4 S +, C6 H4 N O2 -'
_chemical_formula_sum            'C23 H25 N5 O2 S'
_chemical_formula_weight         435.54
_chemical_name_common            'Olanzapinium nicotinate'
_chemical_name_systematic
;
1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-
yl)hexahydropyrazin-1-ium nicotinate
;
_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                63.164(2)
_cell_angle_beta                 87.485(2)
_cell_angle_gamma                83.735(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2565(10)
_cell_length_b                   11.2224(12)
_cell_length_c                   12.0629(13)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.21
_cell_volume                     1111.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0569P)^2^+0.338P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                2885
_reflns_number_total             3894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6703.cif
_cod_data_source_block           I
_cod_database_code               2206362
_cod_database_fobs_code          2206362