Charge density study of hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate
Slouf, Miroslav; Holy, Antonin; Petricek, Vaclav; Cisarova, Ivana; Acta Crystallographica, Section B 58 (2002) 519–529; doi:10.1107/S0108768102004020

data_2103125
_publ_contact_author_address
;
Institute of Macromolecular Chemistry
Heyrovskeho namesti 2
16206 Praha 6 - Brevnov
Czech Republic
;
_publ_contact_author_email       slouf@imc.cas.cz
_publ_contact_author_fax         '+420(2) 35357981'
_publ_contact_author_name        'Miroslav Slouf'
_publ_contact_author_phone       '+420(2) 20403291'
_publ_section_title
;
Charge density study of
hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate
monohydrate
;
_journal_date_accepted           2002-03-01
_journal_date_recd_electronic    2001-10-29
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              519
_journal_page_last               529
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768102004020
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C5 H9 N4 O3 P, H2 O'
_chemical_formula_sum            'C5 H11 N4 O4 P'
_chemical_formula_weight         222.15
_chemical_name_common
;
 hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate
 monohydrate
;
_chemical_name_systematic
;
 hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate
 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           JANA2000
_cell_angle_alpha                90.00
_cell_angle_beta                 97.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8389(2)
_cell_length_b                   19.3579(5)
_cell_length_c                   8.0338(3)
_cell_measurement_reflns_used    21482
_cell_measurement_temperature    105.00(10)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1
_cell_volume                     900.88(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105.00(10)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34544
_diffrn_reflns_theta_full        50.52
_diffrn_reflns_theta_max         50.52
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.25
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_method     isotropic
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         9362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0028
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0235
_refine_ls_wR_factor_ref         0.0215
_reflns_number_gt                6076
_reflns_number_total             9362
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            lc0047.cif
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2103125