Structure of tris(cyclohexylammonium) phosphoenolpyruvate monohydrate and crystal chemistry of phosphoenolpyruvates
Souhassou, M.; Schaber, P. M.; Blessing, R. H.; Acta Crystallographica Section B 52 (1996) 865–875; doi:10.1107/S0108768196005241

data_2101603
_publ_section_title
;
 Structure of tris(cyclohexylammonium) phosphoenolpyruvate monohydrate
 and crystal chemistry of phosphoenolpyruvates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              865
_journal_page_last               875
_journal_paper_doi               10.1107/S0108768196005241
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '3C6 H14 N 1+, C3 H2 O6 P 3-, H2 O'
_chemical_formula_sum            'C21 H46 N3 O7 P'
_chemical_formula_weight         483.6
_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'
_atom_type_scat_source
; Cromer & Waber (1974) for C, N, O and P and
Stewart, Davidson & Simpson (1965) for H. Corrections for
anomalous dispersion from Cromer & Ibers (1974)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.7042(5)
_cell_length_b                   24.4881(6)
_cell_length_c                   6.38910(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7.5
_cell_volume                     2613.49(11)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19449
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 50
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_meas      1.22
_exptl_crystal_density_method    ' Flotation in acetone/chloroform'
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.53E-4(6)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6045
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         <0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(|F~o~|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0391
_reflns_number_observed          'approximately two thirds'
_reflns_number_total             6045
_reflns_observed_criterion       |F|^2^>3\s(|F|^2^)
_cod_data_source_file            cr0512.cif
_cod_data_source_block           cr0512a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(|F~o~|)' 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^(|F~o~|)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C21 H46 N3 O7 P1'
_cod_database_code               2101603