[2-(Dimethylsulfonio)-1-hydroxy-1-phosphonoethyl]phosphonate monohydrate
Yonghui Zhang; Rong Cao; Michael P. Hudock; Wilson, Scott R.; Eric Oldfield; Acta Crystallographica Section E 62 (2006) o1006–o1008; doi:10.1107/S1600536806004405

data_2208376
_publ_section_title
;
 [2-(Dimethylsulfonio)-1-hydroxy-1-phosphonoethyl]phosphonate
 monohydrate
;
_journal_coeditor_code           LH6585
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1006
_journal_page_last               o1008
_journal_paper_doi               10.1107/S1600536806004405
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H12 O7 P2 S, H2 O'
_chemical_formula_moiety         'C4 H12 O7 P2 S, H2 O'
_chemical_formula_sum            'C4 H14 O8 P2 S'
_chemical_formula_weight         284.15
_chemical_name_common
;
1-Hydroxy-2-(dimethylsulfonium-1-yl)ethylidene 1,1-bisphosphonate monohydrate
;
_chemical_name_systematic
;
[2-(Dimethylsulfonio)-1-hydroxy-1-phosphonoethyl]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                 101.653(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1107(2)
_cell_length_b                   10.2149(3)
_cell_length_c                   15.1091(4)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.92
_cell_volume                     1074.83(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Kappa-APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26896
_diffrn_reflns_theta_full        36.29
_diffrn_reflns_theta_max         36.29
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  554
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.3181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                4605
_reflns_number_total             5196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6585.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208376
_cod_database_fobs_code          2208376