Interactions of zinc(II), magnesium(II) and calcium(II) with iminodimethylenediphosphonic acids in aqueous solutions †
Matczak-Jon, Ewa; Kurzak, Barbara; Kamecka, Anna; Sawka-Dobrowolska, Wanda; Kafarski, Paweł; Journal of the Chemical Society, Dalton Transactions  (1999) 3627–; doi:10.1039/a903997j

data_7027559
_publ_section_title
;
 Interactions of zinc(II), magnesium(II) and calcium(II) with
 iminodimethylenediphosphonic acids in aqueous solutions&#x200A;&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3627
_journal_paper_doi               10.1039/a903997j
_journal_year                    1999
_chemical_formula_moiety         'C3 H11 N O6 P2'
_chemical_formula_sum            'C3 H11 N O6 P2'
_chemical_formula_weight         219.07
_chemical_name_systematic
;
 N-methyliminodi(methylenephosphonate
;
_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-93
_cell_angle_alpha                90.00
_cell_angle_beta                 93.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.290(2)
_cell_length_b                   8.009(4)
_cell_length_c                   14.473(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      9.5
_cell_volume                     843.3(5)
_computing_cell_refinement       'Syntex P21 software 1976'
_computing_data_collection       'Syntex P21 software 1976'
_computing_data_reduction        'Syntex P21 software 1976'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Syntex P21 automatic diffractometer'
_diffrn_measurement_method       'profile data from theta/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1552
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.510
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.052(5)
_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   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.4269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_reflns_number_gt                1552
_reflns_number_total             1665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903997jsup1.cif
_cod_data_source_block           bisfos
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.4269P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.4269P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7027559