Potassium <small>D</small>-3-Phosphoglycerate and Cyclohexylammonium <small>D</small>-3-Phosphoglycerate Hydrate
Lis, T.; Jerzykiewicz, L. B.; Acta Crystallographica Section C 51 (1995) 1001–1005; doi:10.1107/S0108270194010474

data_2003479
_publ_section_title
;
 Potassium <small>D</small>-3-Phosphoglycerate and Cyclohexylammonium
 <small>D</small>-3-Phosphoglycerate Hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1001
_journal_page_last               1005
_journal_paper_doi               10.1107/S0108270194010474
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'K 1+ , (C3 H6 O7 P) 1-'
_chemical_formula_sum            'C3 H6 K O7 P'
_chemical_formula_weight         224.15
_chemical_name_systematic
;
potassium D-3-phosphoglycerate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.349(3)
_cell_length_b                   7.535(3)
_cell_length_c                   14.539(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     805.1(5)
_computing_cell_refinement       'Kuma KM-4 software'
_computing_data_collection       'Kuma KM-4 software (Kuma, 1987)'
_computing_data_reduction        'Kuma KM-4 software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Kuma KM4'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3792
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.857
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.849(2)
_exptl_crystal_density_meas      1.850
_exptl_crystal_density_method    'flotation in C~2~H~4~Br~2~/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.326
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         '2903 including 1008 Friedel pairs'
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_obs          0.0264
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0437P)^2^+0.0726P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_obs         0.0703
_reflns_number_observed          2694
_reflns_number_total             2903
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1133.cif
_cod_data_source_block           C3H6KO7P
_cod_original_cell_volume        805.1(6)
_cod_database_code               2003479