<i>N</i>-Benzyl-2-propanaminium <i>O</i>-methyl trichloroacetamidophosphate
Pourayoubi, Mehrdad; Sabbaghi, Fahimeh; Acta Crystallographica Section E 63 (2007) o4366–o4366; doi:10.1107/S1600536807050428

data_2216063
_publ_contact_author_address
;
Department of Chemistry
Islamic Azad University-Zanjan Branch
Zanjan
Iran
;
_publ_contact_author_email       mehrdad_pourayoubi@yahoo.com
_publ_contact_author_fax         +98-241-4270156
_publ_contact_author_name        'Mehrdad Pourayoubi'
_publ_contact_author_phone       +989122416331
_publ_section_title
;
 <i>N</i>-Benzyl-2-propanaminium <i>O</i>-methyl
 trichloroacetamidophosphate
;
_journal_coeditor_code           LX2024
_journal_date_accepted           2007-10-15
_journal_date_recd_electronic    2007-09-05
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4366
_journal_page_last               o4366
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807050428
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H20 Cl3 N2 O4 P'
_chemical_formula_moiety         'C13 H20 Cl3 N2 O4 P'
_chemical_formula_sum            'C13 H20 Cl3 N2 O4 P'
_chemical_formula_weight         405.63
_chemical_name_systematic
;
N-Benzyl-2-propanaminium O-methyl trichloroacetamidophosphate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                78.7570(10)
_cell_angle_beta                 73.9020(10)
_cell_angle_gamma                83.115(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5690(7)
_cell_length_b                   9.7554(7)
_cell_length_c                   10.5083(7)
_cell_measurement_reflns_used    511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     922.14(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7569
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_correction_T_min  0.8170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0303P)^2^+0.4098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                3317
_reflns_number_total             4012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2024.cif
_cod_data_source_block           I
_cod_database_code               2216063
_cod_database_fobs_code          2216063