<i>N</i>-Benzylpropan-2-aminium (benzylisopropylamido)(2,2,2-trifluoroacetamido)phosphate
Mohammad Yazdanbakhsh; Fahimeh Sabbaghi; Acta Crystallographica Section E 63 (2007) o4318–o4318; doi:10.1107/S1600536807049586

data_2216047
_publ_section_title
;
 <i>N</i>-Benzylpropan-2-aminium
 (benzylisopropylamido)(2,2,2-trifluoroacetamido)phosphate
;
_journal_coeditor_code           LH2523
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4318
_journal_page_last               o4318
_journal_paper_doi               10.1107/S1600536807049586
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H16 N +, C12 H15 F3 N2 O3 P -'
_chemical_formula_moiety         'C10 H16 N +, C12 H15 F3 N2 O3 P -'
_chemical_formula_sum            'C22 H31 F3 N3 O3 P'
_chemical_formula_weight         473.47
_chemical_name_systematic
;
N-Benzylpropan-2-aminium
(benzylisopropylamido)(2,2,2-trifluoroacetamido)phosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.355(4)
_cell_angle_beta                 75.939(4)
_cell_angle_gamma                88.494(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6147(18)
_cell_length_b                   10.027(2)
_cell_length_c                   13.503(3)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      45.60
_cell_measurement_theta_min      5.83
_cell_volume                     1170.8(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14154
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3060
_reflns_number_total             6183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2523.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1170.9(4)
_cod_database_code               2216047
_cod_database_fobs_code          2216047