Carbinoxaminium dipicrate
Ramya, V.; Jasinski, Jerry P.; Shannon, James P.; Yathirajan, H. S.; Ravishankara, D. K.; Acta Crystallographica Section E 69 (2013) o1264–o1265; doi:10.1107/S1600536813018886

data_2238331
_publ_section_title
;
 Carbinoxaminium dipicrate
;
_journal_coeditor_code           CV5423
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1264
_journal_page_last               o1265
_journal_paper_doi               10.1107/S1600536813018886
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H21 Cl N2 O 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C16 H21 Cl N2 O 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C28 H25 Cl N8 O15'
_chemical_formula_weight         749.01
_chemical_name_systematic
;
2-{(4-Chlorophenyl)[2-(dimethylazaniumyl)ethoxy]methyl}pyridinium
bis(2,4,6-trinitrophenolate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                83.771(6)
_cell_angle_beta                 85.484(6)
_cell_angle_gamma                74.827(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1719(6)
_cell_length_b                   8.5341(6)
_cell_length_c                   23.5868(16)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3560
_cell_measurement_theta_min      3.7724
_cell_volume                     1576.0(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.506
_diffrn_reflns_theta_min         3.776
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.381
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.3489P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                4958
_reflns_number_total             6071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv5423.cif
_cod_data_source_block           I
_cod_original_cell_volume        1576.1(2)
_cod_database_code               2238331
_cod_database_fobs_code          2238331
_shelxl_version_number           .000002012