[(<i>Z</i>)-3-Dimethylamino-2-(1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)allylidene]dimethylammonium hexafluorophosphate
Jonathan D Crane; Steven M Daniels; Acta Crystallographica Section E 60 (2004) o395–o396; doi:10.1107/S1600536804003447

data_2203312
_publ_section_title
;[(<i>Z</i>)-3-Dimethylamino-2-(1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)allylidene]dimethylammonium
 hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o395
_journal_page_last               o396
_journal_paper_doi               10.1107/S1600536804003447
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H18 N3 O2 1+, F6 P 1-'
_chemical_formula_moiety         'C15 H18 N3 O2 1+, F6 P 1-'
_chemical_formula_sum            'C15 H18 F6 N3 O2 P'
_chemical_formula_weight         417.29
_chemical_name_systematic
;
[(Z)-3-Dimethylamino-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-
allylidene]dimethylammonium hexafluorophosphate
;
_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                85.696(8)
_cell_angle_beta                 84.306(8)
_cell_angle_gamma                83.175(8)
_cell_formula_units_Z            4
_cell_length_a                   9.2929(9)
_cell_length_b                   10.8379(11)
_cell_length_c                   18.7453(19)
_cell_measurement_reflns_used    19784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      1.90
_cell_volume                     1861.5(3)
_computing_cell_refinement       'X-AREA '
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'X-STEP32 (Stoe & Cie, 2001) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II area-detector'
_diffrn_measurement_method       '\f and \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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41451
_diffrn_reflns_theta_full        29.74
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.356
_refine_ls_extinction_coef       0.0073(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0669P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                5375
_reflns_number_total             10507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6170.cif
_cod_data_source_block           I
_cod_database_code               2203312
_cod_database_fobs_code          2203312