(Dimethylphosphoryl)methanaminium chloride
Reiss, Guido J.; Jörgens, Stefan; Acta Crystallographica Section E 68 (2012) o2899–o2900; doi:10.1107/S1600536812037890

data_2236195
_publ_section_title
;
 (Dimethylphosphoryl)methanaminium chloride
;
_journal_coeditor_code           FJ2594
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2899
_journal_page_last               o2900
_journal_paper_doi               10.1107/S1600536812037890
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C3 H11 N O P +, Cl -'
_chemical_formula_moiety         'C3 H11 N O P +, Cl -'
_chemical_formula_sum            'C3 H11 Cl N O P'
_chemical_formula_weight         143.55
_chemical_name_systematic
;
(Dimethylphosphoryl)methanaminium chloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.057(4)
_cell_angle_beta                 87.691(3)
_cell_angle_gamma                89.016(4)
_cell_formula_units_Z            2
_cell_length_a                   5.2965(2)
_cell_length_b                   7.7030(4)
_cell_length_c                   8.8035(3)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    106.0(10)
_cell_measurement_theta_max      32.6283
_cell_measurement_theta_min      3.3426
_cell_volume                     356.92(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      106.0(10)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3785
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.920
_exptl_crystal_size_mid          0.782
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.336
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0120P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                1968
_reflns_number_total             2076
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2594.cif
_cod_data_source_block           I
_cod_original_cell_volume        356.93(3)
_cod_database_code               2236195
_cod_database_fobs_code          2236195