Zoledronate complexes. III. Two zoledronate complexes with alkaline earth metals: [Mg(C~5~H~9~N~2~O~7~P~2~)~2~(H~2~O)~2~] and [Ca(C~5~H~8~N~2~O~7~P~2~)(H~2~O)]~<i>n~</i>
Freire, Eleonora; Vega, Daniel R.; Baggio, Ricardo; Acta Crystallographica Section C 66 (2010) m166–m170; doi:10.1107/S0108270110017634

data_2017671
_publ_section_title
;
 Zoledronate complexes. III. Two zoledronate complexes with alkaline
 earth metals: [Mg(C~5~H~9~N~2~O~7~P~2~)~2~(H~2~O)~2~] and
 [Ca(C~5~H~8~N~2~O~7~P~2~)(H~2~O)]~<i>n~</i>
;
_journal_coeditor_code           GD3341
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m166
_journal_page_last               m170
_journal_paper_doi               10.1107/S0108270110017634
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (C5 H9 N2 O7 P2)2 (H 2O)2]'
_chemical_formula_moiety         'C10 H22 Mg N4 O16 P4'
_chemical_formula_sum            'C10 H22 Mg N4 O16 P4'
_chemical_formula_weight         602.51
_chemical_name_systematic
;
Diaquabis[dihydrogen
1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-
\k^2^<i>O</i>,<i>O</i>']magnesium(II)
;
_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                105.11(3)
_cell_angle_beta                 111.98(3)
_cell_angle_gamma                97.04(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4680(15)
_cell_length_b                   8.4390(17)
_cell_length_c                   9.819(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     537.0(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC6 diffractometer'
_diffrn_measurement_method       \w/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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2554
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.939
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1413P)^2^+0.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1875
_reflns_number_total             2103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3341.cif
_cod_data_source_block           I
_cod_database_code               2017671
_cod_database_fobs_code          2017671