3-Pyridylmethylphosphonic acid monohydrate
Chęcińska, Lilianna; Małecka, Magdalena; Aranowska, Katarzyna; Ochocki, Justyn; Acta Crystallographica Section E 58 (2002) o235–o237; doi:10.1107/S1600536802002155

data_2200940
_publ_section_title
;
 3-Pyridylmethylphosphonic acid monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o235
_journal_page_last               o237
_journal_paper_doi               10.1107/S1600536802002155
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H8 N O3 P, H2 O'
_chemical_formula_moiety         'C6 H8 N O3 P, H2 O'
_chemical_formula_sum            'C6 H10 N O4 P'
_chemical_formula_weight         191.12
_chemical_name_systematic
;
  3-pyridylmethylphosphonic acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.444(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0554(7)
_cell_length_b                   14.0106(13)
_cell_length_c                   8.5228(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.77
_cell_measurement_theta_min      19.96
_cell_volume                     819.40(19)
_computing_cell_refinement
;
KM4 Data Collection Program
;
_computing_data_collection
;
KM-4 Data Collection Program (Kuma, 1998)
;
_computing_data_reduction        'DATAPROC (Kuma, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'PARST97 (Nardelli, 1996b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .918
_diffrn_measured_fraction_theta_max .919
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0606
_diffrn_reflns_av_sigmaI/netI    .0506
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2917
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         6.20
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  .52679
_exptl_absorpt_correction_T_min  .49129
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(CYCLABS; Nardelli, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             400
_exptl_crystal_size_rad          .15
_refine_diff_density_max         .443
_refine_diff_density_min         -.423
_refine_ls_extinction_coef       .025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          .0558
_refine_ls_R_factor_gt           .0522
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.3766P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1430
_refine_ls_wR_factor_ref         .1464
_reflns_number_gt                1302
_reflns_number_total             1410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6137.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        819.40(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200940