Tetraphenylphosphonium 4-hydroxy-2,2,6,6-tetramethylpiperidinyloxy-4-sulfonate
Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Acta Crystallographica Section C 59 (2003) o433–o434; doi:10.1107/S0108270103012824

data_2013494
_publ_section_title
;
 Tetraphenylphosphonium
 4-hydroxy-2,2,6,6-tetramethylpiperidinyloxy-4-sulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o433
_journal_page_last               o434
_journal_paper_doi               10.1107/S0108270103012824
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C24 H20 P 1+, C9 H17 N O5 S 1-'
_chemical_formula_moiety         'C24 H20 P 1+, C9 H17 N O5 S 1-'
_chemical_formula_sum            'C33 H37 N O5 P S'
_chemical_formula_weight         590.69
_chemical_name_systematic
;
Tetraphenylphosphonium
2,2,6,6-Tetramethylpiperidinyloxy-4-hydroxy-4-sulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.79(2)
_cell_angle_beta                 96.89(2)
_cell_angle_gamma                70.820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.733(2)
_cell_length_b                   12.212(3)
_cell_length_c                   11.501(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1510.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
  (Molecular Structure Coorporation, 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    ' SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         4185
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_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000202
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial (Watkin, 1994)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 3.99 -1.74 2.77
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4180
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ob1128.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1510.1(6)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               2013494
_cod_database_fobs_code          2013494