Comparison of the acid–base properties of 5- and 6-uracilmethylphosphonate (5Umpa^2-^ and 6Umpa^2-^) and some related compounds
Cristóbal F. Moreno-Luque; Eva Freisinger; Burkhard Costisella; Rolf Griesser; Justyn Ochocki; Bernhard Lippert; Helmut Sigel; Journal of the Chemical Society, Perkin Transactions 2  (2001) 2005–2011; doi:10.1039/b101078f

data_7213470
_publ_section_title
;
 Comparison of the acid--base properties of 5- and
 6-uracilmethylphosphonate (5Umpa^2-^ and 6Umpa^2-^) and some related
 compounds
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2005
_journal_page_last               2011
_journal_paper_doi               10.1039/b101078f
_journal_year                    2001
_chemical_formula_structural     6-Uracilmethylphosphonsaure
_chemical_formula_sum            'C5 H7 N2 O5 P'
_chemical_formula_weight         206.10
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3870(10)
_cell_length_b                   7.948(2)
_cell_length_c                   18.060(4)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      4.58
_cell_volume                     771.9(3)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\=1\%) and two times 45s per frame
;
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2598
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_correction_T_min  0.8616
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.925
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    'refall, final cycles noref to save parameter'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0951
_refine_ls_wR_factor_obs         0.0801
_reflns_number_observed          974
_reflns_number_total             1467
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101078fsup1.cif
_cod_data_source_block           6-umpa
_cod_depositor_comments
;
Title provided in the CIF was more detailed than the currently assigned 
publication title, but it was provided using an unrecognised tag '_publ_title'.
The original CIF title:
"Comparison of the acid-base properties of 5- and 6-uracilmethylphosphonate
 (5Umpa(2-) and 6Umpa(2-)) and some related compounds. Evidence for 
 intramolecular hydrogen-bond formation in aqueous solution between 
 (N1)H and the phosphonate group of 6Umpa(2-)"

Antanas Vaitkus,
2013-02-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7213470