Tris{[tris(2-hydroxymethyl)methyl]ammonium} <small>D</small>-3-Phosphoglycerate at 150K and Tris(cyclohexylammonium) <small>D</small>-3-Phosphoglycerate Ethanol Solvate at 85K
Jerzykiewicz, Lucjan B.; Lis, Tadeusz; Acta Crystallographica Section C 54 (1998) 2015–2019; doi:10.1107/S0108270198007732

data_2007964
_publ_section_title
;
 Tris{[tris(2-hydroxymethyl)methyl]ammonium}
 <small>D</small>-3-Phosphoglycerate at 150K and
 Tris(cyclohexylammonium) <small>D</small>-3-Phosphoglycerate Ethanol
 Solvate at 85K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2015
_journal_page_last               2019
_journal_paper_doi               10.1107/S0108270198007732
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '3C6 H14 N1 +, C3 H4 O7 P 3- , C2 H6 O'
_chemical_formula_sum            'C23 H52 N3 O8 P'
_chemical_formula_weight         529.65
_chemical_name_systematic
;
tris(cyclohexylammonium) D-3-phosphoglycerate ethanol
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 99.22(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.501(9)
_cell_length_b                   9.122(7)
_cell_length_c                   13.859(12)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1435(2)
_computing_cell_refinement       'Kuma KM4 Software'
_computing_data_collection       'Kuma KM4 Software (Kuma Diffraction, 1989)'
_computing_data_reduction        'Kuma KM4 Software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measurement_device
'Kuma KM-4 diffractometer with Oxford Cryosystem Cooler'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8124
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226(3)
_exptl_crystal_density_meas      1.22
_exptl_crystal_density_method
'flotation in CHCl~3~/C~6~H~5~Cl at room temperature'
_exptl_crystal_description       'plate  shape'
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.00(11)'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.081P)^2^+0.43P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1432
_refine_ls_wR_factor_obs         0.1253
_reflns_number_observed          5752
_reflns_number_total             7587
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1281.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.081P)^2^+0.43P] 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^)+(0.081P)^2^+0.43P] 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        1435.(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007964