[1-Hydroxy-1-phosphono-2-(trimethylphosphonium-1-yl)ethyl]phosphonate monohydrate
Rong Cao; Michael P. Hudock; Yonghui Zhang; Wilson, Scott R.; Eric Oldfield; Acta Crystallographica Section E 62 (2006) o1055–o1057; doi:10.1107/S1600536806005010

data_2208320
_publ_section_title
;
 [1-Hydroxy-1-phosphono-2-(trimethylphosphonium-1-yl)ethyl]phosphonate
 monohydrate
;
_journal_coeditor_code           FL6214
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1055
_journal_page_last               o1057
_journal_paper_doi               10.1107/S1600536806005010
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H15 O7 P3, H2 O'
_chemical_formula_moiety         'C5 H15 O7 P3, H2 O'
_chemical_formula_sum            'C5 H17 O8 P3'
_chemical_formula_weight         298.10
_chemical_name_systematic
;
[1-Hydroxy-1-phosphono-2-(trimethylphosphonium-1-yl)ethyl]phosphonate
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.475(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.165(2)
_cell_length_b                   10.545(4)
_cell_length_c                   16.613(6)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      3.46
_cell_volume                     1241.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'Profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12219
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  204
_diffrn_standards_number         235
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.8143
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                2379
_reflns_number_total             3055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6214.cif
_cod_data_source_block           I
_cod_original_cell_volume        1241.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208320
_cod_database_fobs_code          2208320