Disodium <small>D</small>-3-Phosphoglycerate (a Reinvestigation at 80 K) and Bis(cyclohexylammonium) <small>D</small>-3-Phosphoglycerate Dihydrate at 85 K
Lis, T.; Jerzykiewicz, L. B.; Acta Crystallographica Section C 52 (1996) 129–134; doi:10.1107/S0108270195009905

data_2004417
_publ_section_title
;
 Disodium <small>D</small>-3-Phosphoglycerate (a Reinvestigation at 80
 K) and Bis(cyclohexylammonium) <small>D</small>-3-Phosphoglycerate
 Dihydrate at 85 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              129
_journal_page_last               134
_journal_paper_doi               10.1107/S0108270195009905
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '2C6 H14 N 1+, C3 H5 O7 P 2- , 2H2 O'
_chemical_formula_sum            'C15 H37 N2 O9 P'
_chemical_formula_weight         420.44
_chemical_name_systematic
;
bis(cyclohexylammonium) D-3-phosphoglycerate dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 94.64(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.427(5)
_cell_length_b                   6.556(3)
_cell_length_c                   13.085(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1062.6(8)
_computing_cell_refinement       'Kuma KM4 Software (Kuma Diffraction, 1989)'
_computing_data_collection       'Kuma KM4 Software (Kuma Diffraction, 1989)'
_computing_data_reduction        'Kuma KM4 Software (Kuma Diffraction, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measurement_device       'Kuma KM-4 diffractometer'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3381
_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    0.176
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314(2)
_exptl_crystal_density_meas      '          [1.290]'
_exptl_crystal_density_method    'flotation in CHCl~3~/C~6~H~5~Cl'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.12(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.126
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0764
_refine_ls_wR_factor_obs         0.0699
_reflns_number_observed          2746
_reflns_number_total             3328
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1203.cif
_cod_data_source_block           mu1203b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^)+(0.048P)^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^)+(0.048P)^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        '1062.6(8)  [1087.3(13)]'
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004417