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_2003480
_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         '(C6 H14 N) 1+ , (C3 H6 O7 P) 1- , H2 O'
_chemical_formula_sum            'C9 H22 N O8 P'
_chemical_formula_weight         303.25
_chemical_name_systematic
;
Cyclohexylammonium D-3-phosphoglycerate monohydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.332(6)
_cell_length_b                   22.406(11)
_cell_length_c                   5.783(3)
_cell_measurement_reflns_used    '52         [25]'
_cell_measurement_temperature    '85(2)      [292(1)]'
_cell_measurement_theta_max      '12         [16]'
_cell_measurement_theta_min      '10         [10]'
_cell_volume                     1468.3(13)
_computing_cell_refinement       'Kuma KM4 software'
_computing_data_collection       'Kuma KM4 software (Kuma, 1987)'
_computing_data_reduction        'Kuma KM4 software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4050
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372(2)
_exptl_crystal_density_meas      '  --       [1.36]'
_exptl_crystal_density_method    'flotation in C~6~H~5~Cl/CCl~4~'
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         '2667 icluding 1648 Friedel pairs'
_refine_ls_number_restraints     8
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         -0.117
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.064P)^2^+0.32P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1037
_reflns_number_observed          2667
_reflns_number_total             3551
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1133.cif
_cod_data_source_block           C9H22NO8P
_cod_original_cell_volume        '1468.3(13)  [1499(3)]'
_cod_database_code               2003480