Acid Salts of Phosphoenolpyruvic Acid (H~3~PEP): NaH~5~(PEP)~2~.2H~2~O and KH~5~(PEP)~2~
Lis, T.; Acta Crystallographica Section C 52 (1996) 2720–2724; doi:10.1107/S0108270196007445

data_2005585
_publ_section_title
;
 Acid Salts of Phosphoenolpyruvic Acid (H~3~PEP): NaH~5~(PEP)~2~.2H~2~O
 and KH~5~(PEP)~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2720
_journal_page_last               2724
_journal_paper_doi               10.1107/S0108270196007445
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Na 1+ , C6 H9 O12 P2 1- , 2H2 O'
_chemical_formula_sum            'C6 H13 Na O14 P2'
_chemical_formula_weight         394.09
_chemical_name_systematic
;
sodium hydrogen bis(phosphoenolpyruvate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.06(3)
_cell_angle_beta                 87.64(4)
_cell_angle_gamma                83.32(4)
_cell_formula_units_Z            1
_cell_length_a                   5.395(3)
_cell_length_b                   5.742(2)
_cell_length_c                   11.428(4)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     348.1(3)
_computing_cell_refinement       'Kuma KM-4 Software'
_computing_data_collection       'Kuma KM-4 Software (Kuma Diffraction, 1989)'
_computing_data_reduction        'Kuma KM-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measurement_device       'Kuma KM-4 automatic'
_diffrn_measurement_method       \w/2\q
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3299
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.880(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_obs          0.0265
_refine_ls_shift/esd_max         -0.098
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.048P)^2^ + 0.09P] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0765
_refine_ls_wR_factor_obs         0.0741
_reflns_number_observed          1808
_reflns_number_total             2024
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1081.cif
_cod_data_source_block           I
_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 'calc w = 1/[\s^2^(Fo^2^) +
(0.048P)^2^ + 0.09P] 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^) + (0.048P)^2^ + 0.09P]
where P = (Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005585