Acetonyltriphenylphosphonium nitrate
Diop, Tidiane; Diop, Libasse; Kučeráková, Monika; Dušek, Michal; Acta Crystallographica Section E 69 (2013) o303–; doi:10.1107/S1600536813002110

data_2237420
_publ_section_title
;
 Acetonyltriphenylphosphonium nitrate
;
_journal_coeditor_code           WM2713
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o303
_journal_paper_doi               10.1107/S1600536813002110
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H20 O P +, N O3 -'
_chemical_formula_moiety         'C21 H20 O P +, N O3 -'
_chemical_formula_sum            'C21 H20 N O4 P'
_chemical_formula_weight         381.4
_chemical_name_systematic
;
Acetonyltriphenylphosphonium nitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.667(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0928(5)
_cell_length_b                   12.6455(3)
_cell_length_c                   21.2684(6)
_cell_measurement_reflns_used    12744
_cell_measurement_temperature    119.8(6)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      4.15
_cell_volume                     3790.00(19)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      119.8
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22035
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2012). The same program was used for indexing and
of the determination of the crystal shape and the subsequent
absorption correction.
;
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         4.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3363
_exptl_crystal_description       polygon
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    74
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0150
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                2969
_reflns_number_total             3389
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2713.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H20 N1 O4 P1'
_cod_database_code               2237420
_cod_database_fobs_code          2237420