A new approach to determination of hydration equilibria constants for the case of [Er(EDTA)(H2O)n](-) complexes.
Janicki, Rafał; Mondry, Anna; Physical chemistry chemical physics : PCCP 16 (2014) 26823–26831; doi:10.1039/c4cp04093g

data_7218686
_publ_section_title
;
 A new approach to determination of hydration equilibria constants for the
 case of [Er(EDTA)(H2O)n](-) complexes.
;
_journal_issue                   48
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              26823
_journal_page_last               26831
_journal_paper_doi               10.1039/c4cp04093g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H40 Cl Er N8 O20'
_chemical_formula_weight         819.23
_chemical_name_systematic
; 
 ? 
;
_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                90.629(10)
_cell_angle_beta                 91.510(10)
_cell_angle_gamma                111.09(2)
_cell_formula_units_Z            2
_cell_length_a                   11.100(2)
_cell_length_b                   11.164(2)
_cell_length_c                   13.061(2)
_cell_measurement_reflns_used    3.1140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      36.8033
_cell_volume                     1509.2(5)
_computing_cell_refinement       'Kuma KM4 software 1999'
_computing_data_collection       'Kuma KM4 software 1999'
_computing_data_reduction        'Kuma KM4 software 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22610
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.90
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   'analytical, from the shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.534
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.534
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                10489
_reflns_number_total             10939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp04093g1.cif
_cod_data_source_block           eredtaab
_cod_depositor_comments          'Adding full bibliography for 7218686.cif.'
_cod_original_cell_volume        1509.2(4)
_cod_database_code               7218686