2-Hydroxy-5-methyl-2-oxo-6-phenyl-4-phosphonomethyl-1,4,2-oxazoniaphosphorinane
Saint-Clair, Jean-François; Siméon, Fabrice; Villemin, Didier; Averbuch-Pouchot, Marie-Thérèse; Acta Crystallographica Section C 55 (1999) 588–590; doi:10.1107/S0108270198016643

data_2008364
_publ_contact_author
;
    Marie-Ther\`ese Averbuch-Pouchot
    L.E.D.S.S. - Batiment Chimie Recherche
    BP53
    38041 Grenoble, CEDEX 9
    France
;
_publ_section_title
2-Hydroxy-5-methyl-2-oxo-6-phenyl-4-phosphonomethyl-1,4,2-oxazoniaphosphorinane
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              588
_journal_page_last               590
_journal_paper_doi               10.1107/S0108270198016643
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H17 N O6 P2'
_chemical_formula_sum            'C11 H17 N O6 P2'
_chemical_formula_weight         321.21
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.361(2)
_cell_length_b                   13.711(2)
_cell_length_c                   7.475(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.9
_cell_volume                     1471.9(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2306
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        4.15
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.836
_refine_ls_goodness_of_fit_obs   1.836
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_obs          0.0264
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0331
_refine_ls_wR_factor_obs         0.0331
_reflns_number_observed          1885
_reflns_number_total             2306
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            gs1026.cif
_cod_data_source_block           Phosphonate
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00016|Fo|^2^]' 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) + 0.00016|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1471.9(4)
_cod_original_sg_symbol_H-M      'P c a 21   '
_cod_original_formula_sum        'C11 H17 N O6 P2 '
_cod_database_code               2008364