pH-Specific Aqueous Synthetic Chemistry in the Binary Cadmium(II)-Citrate System. Gaining Insight into Cadmium(II)-Citrate Speciation with Relevance to Cadmium Toxicity
E. T. Kefalas; M. Dakanali; P. Panagiotidis; C. P. Raptopoulou; A. Terzis; T. Mavromoustakos; I. Kyrikou; N. Karligiano; A. Bino; A. Salifoglou; Inorganic Chemistry 44 (2005) 4818–4828; doi:10.1021/ic050286e

data_4309119
_publ_section_title
;
pH-Specific Aqueous Synthetic Chemistry in the Binary Cadmium(II)-Citrate
System. Gaining Insight into Cadmium(II)-Citrate Speciation with
Relevance to Cadmium Toxicity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4818
_journal_page_last               4828
_journal_paper_doi               10.1021/ic050286e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H22 Cd3 O20'
_chemical_formula_weight         823.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.02(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.035(6)
_cell_length_b                   10.279(4)
_cell_length_c                   12.565(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.3
_cell_volume                     2202.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       \q/2\q
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4058
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00410(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.5241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3746
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050286esi20050223_083954_1.cif
_cod_data_source_block           salcdavi
_cod_original_cell_volume        2202(2)
_cod_database_code               4309119