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_2017672
_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          '[Ca (C5 H8 N2 O7 P2) (H2 O)]'
_chemical_formula_moiety         'C5 H10 Ca N2 O8 P2'
_chemical_formula_sum            'C5 H10 Ca N2 O8 P2'
_chemical_formula_weight         328.17
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquacalcium(II)]-\m~3~-[hydrogen
1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato]-
\k^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>'']
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.007(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7027(15)
_cell_length_b                   7.0429(8)
_cell_length_c                   11.0040(12)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      4.12
_cell_volume                     1059.4(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97  (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 0.994
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4725
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.619
_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     168
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1798
_reflns_number_total             2384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3341.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               2017672
_cod_database_fobs_code          2017672