Crystal structure of tetrabutylammonium 2,3,6-tricyano-4-fluoro-5-(trifluoromethyl)phenolate, [(C4H9)4N][C10F4N3O]
Gerhard Laus; Johannes Schütz; Norbert Schuler; Volker Kahlenberg; Herwig Schottenberger; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 117–; doi:

data_8102403
_publ_section_title
;
 Crystal structure of tetrabutylammonium
 2,3,6-tricyano-4-fluoro-5-(trifluoromethyl)phenolate,
 [(C4H9)4N][C10F4N3O]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              117
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C16 H36 N, C10 F4 N3 O'
_chemical_formula_sum            'C26 H36 F4 N4 O'
_chemical_formula_weight         496.59
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-11-27T14:04:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.306(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.54198(14)
_cell_length_b                   23.4025(3)
_cell_length_c                   12.6144(2)
_cell_measurement_reflns_used    14797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.2635
_cell_measurement_theta_min      3.6495
_cell_volume                     2703.57(7)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w (1\% width)'
_diffrn_orient_matrix_UB_11      0.1208761011
_diffrn_orient_matrix_UB_12      -0.0442482096
_diffrn_orient_matrix_UB_13      0.0474258353
_diffrn_orient_matrix_UB_21      0.0863028224
_diffrn_orient_matrix_UB_22      0.0223772721
_diffrn_orient_matrix_UB_23      -0.0779067351
_diffrn_orient_matrix_UB_31      0.078918314
_diffrn_orient_matrix_UB_32      0.0432741822
_diffrn_orient_matrix_UB_33      0.088667895
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29393
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.6613
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+1.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.154
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4140
_reflns_number_total             4812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2502.cff
_cod_data_source_block           sch4_5
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_database_code               8102403