Acidic and anionic forms of 1,3-cyclic dihydroxyacetone phosphate (cDHAP) dimethyl acetal
Ślepokura, Katarzyna; Mitaszewska, Irmina; Acta Crystallographica Section C 67 (2011) o161–o165; doi:10.1107/S0108270111011723

data_2018070
_publ_section_title
;
 Acidic and anionic forms of 1,3-cyclic dihydroxyacetone phosphate
 (cDHAP) dimethyl acetal
;
_journal_coeditor_code           MX3045
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o161
_journal_page_last               o165
_journal_paper_doi               10.1107/S0108270111011723
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H14 N + , C5 H10 O6 P - , H2 O'
_chemical_formula_moiety         'C6 H14 N +, C5 H10 O6 P -, H2 O'
_chemical_formula_sum            'C11 H26 N O7 P'
_chemical_formula_weight         315.30
_chemical_name_common
;
cyclic dihydroxyacetone phosphate (cDHAP) dimethyl acetal
cyclohexylammonium salt monohydrate
;
_chemical_name_systematic
;
cyclohexylammonium 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphinane-2-olate
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.48(3)
_cell_angle_beta                 92.58(3)
_cell_angle_gamma                99.96(3)
_cell_formula_units_Z            2
_cell_length_a                   7.064(2)
_cell_length_b                   8.475(4)
_cell_length_c                   13.966(6)
_cell_measurement_reflns_used    8262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.94
_cell_measurement_theta_min      2.93
_cell_volume                     801.1(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
;
Kuma KM4CCD \k-geometry diffractometer with a Sapphire CCD camera
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13552
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3579
_reflns_number_total             4519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3045.cif
_cod_data_source_block           5i
_cod_database_code               2018070
_cod_database_fobs_code          2018070