1,3-Bis(dimethylamino)-1-methyltrimethinium hexafluorophosphate
Ferguson, George; McAlees, Alan J.; McCrindle, Robert; Acta Crystallographica Section E 57 (2001) o168–o169; doi:10.1107/S1600536801001507

data_2200126
_publ_section_title
;
 1,3-Bis(dimethylamino)-1-methyltrimethinium hexafluorophosphate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o168
_journal_page_last               o169
_journal_paper_doi               10.1107/S1600536801001507
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H17 N2 1+, P F6 1-'
_chemical_formula_moiety         'C8 H17 N2 1+, F6 P 1-'
_chemical_formula_sum            'C8 H17 F6 N2 P'
_chemical_formula_weight         286.21
_chemical_name_systematic
;
1,3-Bis(dimethylamino)-1-methyl-trimethinium hexafluorophosphate
or
N-[3-(Dimethylamino)-1-methyl-2-propenylidene]-N-methylmethanaminium
hexafluorophosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.470(4)
_cell_length_b                   11.110(3)
_cell_length_c                   16.242(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      14.52
_cell_measurement_theta_min      10.01
_cell_volume                     1348.0(8)
_computing_cell_refinement       'SET4 and CELDIM (Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Nonius, 1992)'
_computing_data_reduction        'HELENA in PLATON (Spek, 2001)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PREP8 (Ferguson, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0
_diffrn_reflns_av_sigmaI/netI    .0168
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1540
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .35
_refine_diff_density_max         .246
_refine_diff_density_min         -.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.3108P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .185
_reflns_number_gt                1042
_reflns_number_total             1540
_reflns_threshold_expression     I>2\s(1)
_cod_data_source_file            cf6041.cif
_cod_data_source_block           1
_cod_database_code               2200126
_cod_database_fobs_code          2200126