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_2005586
_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         'K 1+ , C3 H4 O6 P1 1- , C3 H5 O6 P1'
_chemical_formula_sum            'C6 H9 K O12 P2'
_chemical_formula_weight         374.17
_chemical_name_systematic
;
potassium hydrogen bis(phosphoenolpyruvate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.91(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.927(7)
_cell_length_b                   6.803(4)
_cell_length_c                   17.215(11)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1366.7(15)
_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      150(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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3676
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        variation
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.818(3)
_exptl_crystal_density_meas      1.77
_exptl_crystal_density_method
'flotation in CCl~4~/1,2-dibromoethane at room temperature'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         -0.077
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0954
_reflns_number_observed          2272
_reflns_number_total             3543
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1081.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.07P)^2^] 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^) + (0.07P)^2^] where P = (Fo^2^ +
2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1367(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005586