Charge density distribution in aminomethylphosphonic acid
Janicki, Rafał; Starynowicz, Przemysław; Acta Crystallographica Section B 66 (2010) 559–567; doi:10.1107/S0108768110026091

data_2017782
_publ_section_title
;
 Charge density distribution in aminomethylphosphonic acid
;
_journal_coeditor_code           SO5036
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              559
_journal_page_last               567
_journal_paper_doi               10.1107/S0108768110026091
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'C H6 N O3 P'
_chemical_formula_weight         111.04
_chemical_name_systematic
;
 aminomethylphosphonic acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'from literature'
_atom_sites_solution_secondary   'from literature'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.977(7)
_cell_length_b                   9.186(7)
_cell_length_c                   10.003(7)
_cell_measurement_reflns_used    36516
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      75.8185
_cell_measurement_theta_min      4.4266
_cell_volume                     824.9(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Onyx'
_diffrn_measurement_method       '\w and \p 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80581
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         76.40
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3799
_exptl_crystal_size_mid          0.2954
_exptl_crystal_size_min          0.2112
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.000
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                7006
_reflns_number_total             8630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            so5036.cif
_cod_data_source_block           pl1absn
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2017782