Imatinibium dipicrate
Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o411–o412; doi:10.1107/S1600536810000577

data_2224856
_publ_section_title
;
 Imatinibium dipicrate
;
_journal_coeditor_code           BT5129
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o411
_journal_page_last               o412
_journal_paper_doi               10.1107/S1600536810000577
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H33 N7 O 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C29 H33 N7 O 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C41 H37 N13 O15'
_chemical_formula_weight         951.84
_chemical_name_common            'imatinibium dipicrate'
_chemical_name_systematic
;
1-Methyl-4-(4-{4-methyl-3-[4-(3-pyridyl)pyrimidin-2-
ylamino]anilinocarbonyl}benzyl)piperazine-1,4-diium dipicrate
;
_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
_cell_angle_alpha                96.74(3)
_cell_angle_beta                 92.69(2)
_cell_angle_gamma                101.46(7)
_cell_formula_units_Z            2
_cell_length_a                   8.560000
_cell_length_b                   10.734000
_cell_length_c                   23.060000
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.9674
_cell_measurement_theta_min      4.2265
_cell_volume                     2056.9(6)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Version 6.10; Sheldrick, 2008) and <i>Mercury</i>
(Macrae <i>et
al.</i>, 2006)
;
_computing_publication_material
;
<i>SHELXTL</i> (Version 6.10; Sheldrick, 2008), <i>enCIFer</i>
(Allen <i>et al.</i>, 2004)
and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector
;
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15890
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.12
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0615P)^2^+3.3059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                6946
_reflns_number_total             8082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5129.cif
_cod_data_source_block           I
_cod_database_code               2224856
_cod_database_fobs_code          2224856