Crystal structure and magnetic properties of two new zoledronate complexes: A Mn dimer [Mn(II)(H3Zol)2(H2O)2] and a Fe15 molecular cluster [Fe(III)15(HZol)10(H2Zol)2 (H2O)12(Cl4:(H2O)2)Cl7(H2O)65] (where H4Zol: C5H10N2O7P2 is zoledronic acid)
Eleonora Freire; Mariano Quintero; Daniel Vega; Ricardo Baggio; Inorganica Chimica Acta 393 (2012) 229–236; doi:

data_1512736
_publ_section_title
;
 Crystal structure and magnetic properties of two new zoledronate
 complexes: A Mn dimer [Mn(II)(H3Zol)2(H2O)2] and a Fe15 molecular cluster
 [Fe(III)15(HZol)10(H2Zol)2 (H2O)12(Cl4:(H2O)2)Cl7(H2O)65] (where H4Zol:
 C5H10N2O7P2 is zoledronic acid)
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              229
_journal_page_last               236
_journal_volume                  393
_journal_year                    2012
_chemical_formula_iupac
;
Fe15, (P2 O7 N2 C5 H7)10, (P2 O7 N2 C5 H8)2, (H2 O)24, Cl4, (H2 O)2, Cl7,  
(H2 O)65
;
_chemical_formula_moiety
'Fe15 P24 N24 C60 H138 O110 Cl5,Cl7, (H2 O)65'
_chemical_formula_sum            'C60 H268 Cl11 Fe15 N24 O175 P24'
_chemical_formula_weight         6097.96
_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
_cell_angle_alpha                65.252(2)
_cell_angle_beta                 70.935(2)
_cell_angle_gamma                81.401(2)
_cell_formula_units_Z            1
_cell_length_a                   15.212(2)
_cell_length_b                   19.277(3)
_cell_length_c                   22.876(3)
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.567
_cell_measurement_theta_min      2.413
_cell_volume                     5757.3(14)
_computing_cell_refinement       'CrysAlisPro '
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro '
_computing_molecular_graphics    'SHELXTL   (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97, PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Oxford Diffraction Gemini 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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61599
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CCD CrysAlisPro, Oxford Diffraction (2009) '
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3133
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         24828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+30.5857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                15077
_reflns_number_total             24828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2013-394-229-236-2.cif
_cod_data_source_block           (II)
_cod_original_cell_volume        5757.0(14)
_cod_database_code               1512736