On the prebiotic potential of reduced oxidation state phosphorus: the H-phosphinate-pyruvate system.
Bryant, David E.; Marriott, Katie E. R.; Macgregor, Stuart A.; Kilner, Colin; Pasek, Matthew A.; Kee, Terence P.; Chemical communications (Cambridge, England) 46 (2010) 3726–3728; doi:10.1039/c002689a

data_7105604
_publ_section_title
;
 On the prebiotic potential of reduced oxidation state phosphorus: the
 H-phosphinate-pyruvate system.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3726
_journal_page_last               3728
_journal_paper_doi               10.1039/c002689a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C6 H13 Na2 O10 P, H2 O'
_chemical_formula_sum            'C6 H15 Na2 O11 P'
_chemical_formula_weight         340.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.799(5)
_cell_angle_beta                 92.303(6)
_cell_angle_gamma                95.488(6)
_cell_formula_units_Z            2
_cell_length_a                   6.2983(9)
_cell_length_b                   9.0885(12)
_cell_length_c                   11.6210(14)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.050
_cell_measurement_theta_min      5.851
_cell_volume                     661.21(15)
_computing_cell_refinement
;
APEX 2 software, Bruker Nonius 2004
;
_computing_data_collection
;
APEX 2 software, Bruker Nonius 2004
;
_computing_data_reduction
;
SAINT - Bruker Integration program embedded in
APEX 2 software, Bruker Nonius 2004
;
_computing_publication_material
;
enCIFer: A program for viewing, editing and visualising CIFs.
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler,
J. Applied Cryst., 37, 331-334, 2004
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean
;
120 microns
;
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Mach3 kappa-type 4-circle goniostat.
;
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_detector       'ApexII camera'
_diffrn_radiation_monochromator
;
graphite model mounted in "parallel" mode
;
_diffrn_radiation_source
;
Bruker Nonius FR591 rotating anode generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60539
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0295P)^2^+0.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3688
_reflns_number_total             3880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002689a.txt
_cod_data_source_block           m:\x-ray\xray\temp\deb262na
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105604