Bisphosphonate metal complexes as selective inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
Demoro, Bruno; Caruso, Francesco; Rossi, Miriam; Benítez, Diego; González, Mercedes; Cerecetto, Hugo; Galizzi, Melina; Malayil, Leena; Docampo, Roberto; Faccio, Ricardo; Mombrú, Alvaro W; Gambino, Dinorah; Otero, Lucía; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6468–6476; doi:10.1039/c2dt12179d

data_7019089
_publ_section_title
;
 Bisphosphonate metal complexes as selective inhibitors of Trypanosoma
 cruzi farnesyl diphosphate synthase.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6468
_journal_page_last               6476
_journal_paper_doi               10.1039/c2dt12179d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C16 H52 Cu2 N4 O30 P8, 2(H2 O)'
_chemical_formula_sum            'C16 H56 Cu2 N4 O32 P8'
_chemical_formula_weight         1187.46
_chemical_name_common
;
tetrakis(4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)-
butyl)phosphonatodiaquadicopper(ii) di-hydrate
;
_chemical_name_systematic
;tetrakis[4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)-
butyl]phosphonatodiaquadicopper(II) di-hydrate
;
_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                 110.9350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5988(14)
_cell_length_b                   13.3968(15)
_cell_length_c                   12.5122(14)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.30
_cell_volume                     1972.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27040
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.160
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0687P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4218
_reflns_number_total             5649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12179d.txt
_cod_data_source_block           Cu-ALENDRONATE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7019089