Specificity of the zinc(II), magnesium(II) and calcium(II) complexation by (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related 1,3-(thiazol-2-yl) and 1,3-(benzothiazol-2-yl) derivatives.
Matczak-Jon, Ewa; Kowalik-Jankowska, Teresa; Slepokura, Katarzyna; Kafarski, Paweł; Rajewska, Anna; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1207–1221; doi:10.1039/b914647d

data_7024306
_publ_section_title
;
 Specificity of the zinc(II), magnesium(II) and calcium(II) complexation
 by (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related
 1,3-(thiazol-2-yl) and 1,3-(benzothiazol-2-yl) derivatives.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1207
_journal_page_last               1221
_journal_paper_doi               10.1039/b914647d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C4 H8 N2 O6 P2 S'
_chemical_formula_weight         274.12
_chemical_name_systematic
;
hydrogen phosphono(1,3-thiazol-3-ium-2-ylamino)methylphosphonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.354(2)
_cell_length_b                   9.510(3)
_cell_length_c                   13.547(4)
_cell_measurement_reflns_used    14801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.5
_cell_measurement_theta_min      3.0
_cell_volume                     947.0(5)
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KUMA KM4CCD kappa-geometry diffractometer'
_diffrn_measurement_method       omega
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10239
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.6250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                1808
_reflns_number_total             2068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914647d.txt
_cod_data_source_block           mj11abs
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7024306