Crystal structure nonafluorobutane-1-sulfonic acid 2-(4-(4-diethyliminium-but-2-enylidene)-4H-pyridazin-1-yl)phenylimide, C22H21F9N4O2S
Thomas Ziegler; Moritz Uhde; Marius Kirchmann; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 31–; doi:

data_8102205
_publ_section_title
;
 Crystal structure nonafluorobutane-1-sulfonic acid
 2-(4-(4-diethyliminium-but-2-enylidene)-4H-pyridazin-1-yl)phenylimide,
 C22H21F9N4O2S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              31
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C22 H21 F9 N4 O2 S'
_chemical_formula_sum            'C22 H21 F9 N4 O2 S'
_chemical_formula_weight         576.49
_chemical_name_systematic
;
nonafluorobutane-1-sulfonic acid 
(2-(4-(4-diethyliminium-but-2-enylidene)-4H-pyridazin-1-yl)phenylimide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.459(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4814(19)
_cell_length_b                   11.4911(10)
_cell_length_c                   14.4548(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2439.2(5)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       omega
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27378
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.67
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+6.2134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                3267
_reflns_number_total             4575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2132.cff
_cod_data_source_block           ziegler_die_wievielte
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102205