2,2,6,6-Tetramethyl-4-oxopiperidinium Bis(pentafluorophenyl)phosphinate
Charles F. Campana; Katherine W. Oliver; Steven J. Rettig; Robert C. Thompson; James Trotter; Shihua Xia; Acta Crystallographica Section C 54 (1998) 99–101; doi:10.1107/S0108270197011281

data_2006939
_publ_section_title
;
 2,2,6,6-Tetramethyl-4-oxopiperidinium
 Bis(pentafluorophenyl)phosphinate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              99
_journal_page_last               101
_journal_paper_doi               10.1107/S0108270197011281
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C9 H18 N O +,C12 F10 O2 P -'
_chemical_formula_sum            'C21 H18 F10 N O3 P'
_chemical_formula_weight         553.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90.206(7)
_cell_angle_beta                 108.131(5)
_cell_angle_gamma                91.112(5)
_cell_formula_units_Z            4
_cell_length_a                   11.8450(10)
_cell_length_b                   14.1490(10)
_cell_length_c                   14.7660(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      1.5
_cell_volume                     2351.3(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.2
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31589
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type
;
semi-empirical ellipsoidal (Siemens, 1995)
;
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     793
_refine_ls_number_reflns         22127
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.112
_reflns_number_observed          15913
_reflns_number_total             15913
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ln1014.cif
_cod_data_source_block           rt156
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2351.4(4)
_cod_original_formula_sum        'C21 H18 F10 N O3 P '
_cod_database_code               2006939