Lithium phosphoenolpyruvate monohydrate at 85K
Zych, Tomasz; Turowska-Tyrk, Ilona; Lis, Tadeusz; Acta Crystallographica Section C 56 (2000) 818–819; doi:10.1107/S010827010000620X

data_2011123
_publ_section_title
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 Lithium phosphoenolpyruvate monohydrate at 85K
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              818
_journal_page_last               819
_journal_paper_doi               10.1107/S010827010000620X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Li(C3 H4 O6 P) , H2 O'
_chemical_formula_moiety         'Li + , C3 H4 O6 P - , H2 O'
_chemical_formula_sum            'C3 H6 Li O7 P'
_chemical_formula_weight         191.99
_chemical_name_systematic
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Lithium phosphoenolpyruvate monohydrate
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                94.590(10)
_cell_angle_beta                 90.360(10)
_cell_angle_gamma                94.910(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2281(7)
_cell_length_b                   5.5511(7)
_cell_length_c                   12.0090(10)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7.5
_cell_volume                     346.10(7)
_computing_cell_refinement       'KUMA KM4 software'
_computing_data_collection       'KUMA KM4 software (Kuma Diffraction, 1989)'
_computing_data_reduction        'KUMA KM4 software'
_computing_molecular_graphics    'ORTEP-3 (Johnson et al., 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measurement_device       'Kuma KM4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0167
_diffrn_reflns_av_sigmaI/netI    .0209
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8521
_diffrn_reflns_theta_max         55.16
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        -6.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Ball
_exptl_crystal_F_000             196
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .55
_refine_diff_density_max         .72
_refine_diff_density_min         -.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         8272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_restrained_S_obs      1.20
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .026
_refine_ls_shift/esd_mean        .002
_refine_ls_shift/su_max          .058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .085
_refine_ls_wR_factor_ref         .079
_reflns_number_gt                6788
_reflns_number_total             8272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1096.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0319P] 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^)+(0.0444P)^2^+0.0319P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2011123