New coordination modes in potassium edta salts: K~2~[H~2~edta]·2H~2~O, K~3~[Hedta]·2H~2~O and K~4~[edta]·3.92H~2~O
Krawczyk, Monika K.; Lis, Tadeusz; Acta Crystallographica Section C 67 (2011) m266–m274; doi:10.1107/S010827011102244X

data_2018143
_publ_section_title
;
 New coordination modes in potassium edta salts:
 K~2~[H~2~edta]&#x00B7;2H~2~O, K~3~[Hedta]&#x00B7;2H~2~O and
 K~4~[edta]&#x00B7;3.92H~2~O
;
_journal_coeditor_code           GD3395
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m266
_journal_page_last               m274
_journal_paper_doi               10.1107/S010827011102244X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '3K +, C10 H13 N2 O8 3-, 2H2 O'
_chemical_formula_moiety         '3(K +), C10 H13 N2 O8 3-, 2(H2 O)'
_chemical_formula_sum            'C10 H17 K3 N2 O10'
_chemical_formula_weight         442.56
_chemical_name_common
'tripotassium ethylenediaminetetraacetate dihydrate'
_chemical_name_systematic
;
tripotassium
2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)azaniumyl)acetate
dihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.68(3)
_cell_angle_beta                 102.19(3)
_cell_angle_gamma                96.85(3)
_cell_formula_units_Z            2
_cell_length_a                   8.074(3)
_cell_length_b                   9.987(3)
_cell_length_c                   11.045(3)
_cell_measurement_reflns_used    15331
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      38.52
_cell_measurement_theta_min      4.58
_cell_volume                     840.2(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX KM-4-CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24301
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         38.52
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                7083
_reflns_number_total             9029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3395.cif
_cod_data_source_block           II
_cod_database_code               2018143