Zoledronate complexes. II. <i>catena</i>-Poly[[tetraaquabis[hemihydrogen μ~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']bis[μ~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'']trisodium] dihydrate]
Freire, Eleonora; Vega, Daniel R.; Baggio, Ricardo; Acta Crystallographica Section C 66 (2010) m122–m126; doi:10.1107/S010827011001022X

data_2017592
_publ_section_title
;
 Zoledronate complexes. II.
 <i>catena</i>-Poly[[tetraaquabis[hemihydrogen
 \m~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']bis[\m~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'']trisodium]
 dihydrate]
;
_journal_coeditor_code           DN3137
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m122
_journal_page_last               m126
_journal_paper_doi               10.1107/S010827011001022X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na3 (C5 H9 N2 O7 P2)2 (C5 H9.5 N2 O7 P2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C20 H45 N8 Na3 O32 P8, 2(H2 O)'
_chemical_formula_sum            'C20 H49 N8 Na3 O34 P8'
_chemical_formula_weight         1262.40
_chemical_name_common            'Sodium zoledronate'
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquabis[hemihydrogen
\m~3~-1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-
\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']bis[\m~3~-1-hydroxy-2-(imidazol-3-ium-
1-yl)ethylidene-1,1-diphosphonato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>':<i>O</i>'']trisodium] dihydrate]
;
_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                115.58(3)
_cell_angle_beta                 98.86(3)
_cell_angle_gamma                99.76(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0690(18)
_cell_length_b                   11.309(2)
_cell_length_c                   12.594(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1110.0(6)
_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      295(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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.464
_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    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+5.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                3797
_reflns_number_total             4366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3137.cif
_cod_data_source_block           I
_cod_original_cell_volume        1110.1(6)
_cod_database_code               2017592
_cod_database_fobs_code          2017592