Tetra- and hexahydrates of bis(adeninium) zoledronate
Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu; Acta Crystallographica Section C 70 (2014) 67–74; doi:10.1107/S2053229613033172

data_2019440
_publ_section_title
;
 Tetra- and hexahydrates of bis(adeninium) zoledronate
;
_journal_coeditor_code           SF3214
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              67
_journal_page_last               74
_journal_paper_doi               10.1107/S2053229613033172
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C5 H6 N5 +, C5 H8 N2 O7 P2 2-, 6H2 O'
_chemical_formula_moiety         '2(C5 H6 N5 +), C5 H8 N2 O7 P2 2-, 6(H2 O)'
_chemical_formula_sum            'C15 H28 N12 O11 P2'
_chemical_formula_weight         614.43
_chemical_name_common            'Bis(adeninium) zoldronate hexahydrate'
_chemical_name_systematic
;
Bis(6-amino-7<i>H</i>-purin-1-ium) hydrogen
[1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate
hexahydrate
;
_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                102.3800(10)
_cell_angle_beta                 94.2540(10)
_cell_angle_gamma                93.2230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2742(6)
_cell_length_b                   10.7987(9)
_cell_length_c                   17.6202(15)
_cell_measurement_reflns_used    5381
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.48
_cell_volume                     1344.49(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SABABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0651P)^2^+0.7724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                5401
_reflns_number_total             6286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3214sup1.cif
_cod_data_source_block           II
_cod_database_code               2019440