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_2018144
_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          '4K +, C10 H12 N2 O8 4-, 3.92H2 O'
_chemical_formula_moiety         '4(K +), C10 H12 N2 O8 4-, 3.92(H2 O)'
_chemical_formula_sum            'C10 H19.741 K4 N2 O11.923'
_chemical_formula_weight         515.21
_chemical_name_common
'tetrapotassium ethylenediaminetetraacetate 3.92-hydrate'
_chemical_name_systematic
;
tetrapotassium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
3.92-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.033(9)
_cell_length_b                   9.700(3)
_cell_length_c                   31.513(9)
_cell_measurement_reflns_used    29729
_cell_measurement_temperature    90(2)
_cell_volume                     8369(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      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            64671
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         35.07
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4242.2
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         18115
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                13121
_reflns_number_total             18115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3395.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018144