Orphenadrinium picrate
Jasinski, Jerry P.; Butcher, Ray J.; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 67 (2011) o190–o191; doi:10.1107/S1600536810049937

data_2228663
_publ_section_title
;
 Orphenadrinium picrate
;
_journal_coeditor_code           BT5424
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o190
_journal_page_last               o191
_journal_paper_doi               10.1107/S1600536810049937
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H24 N O +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C18 H24 N O +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C24 H26 N4 O8'
_chemical_formula_weight         498.49
_chemical_name_common
;
Orphenadrinium picrate
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanaminium
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
_cell_angle_alpha                78.658(7)
_cell_angle_beta                 76.342(9)
_cell_angle_gamma                87.660(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9434(10)
_cell_length_b                   11.2216(8)
_cell_length_c                   11.3523(12)
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.4184
_cell_measurement_theta_min      4.5726
_cell_volume                     1206.8(2)
_computing_cell_refinement
'<i>CrysAlis PRO</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> (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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7402
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.59
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.403
_refine_ls_extinction_coef       0.0038(11)
_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   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0930P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                3760
_reflns_number_total             4677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5424.cif
_cod_data_source_block           I
_cod_original_cell_volume        1206.82(19)
_cod_database_code               2228663
_cod_database_fobs_code          2228663