Crystal structure of zwitterionic 3-(2-hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium monohydrate (minodronic acid monohydrate): a redetermination
Airoldi, Annalisa; Bettoni, Piergiorgio; Donnola, Monica; Calestani, Gianluca; Rizzoli, Corrado; Acta Crystallographica Section E 71 (2015) 51–54; doi:10.1107/S2056989014026863

data_2240293
_publ_section_title
;
 Crystal structure of zwitterionic
 3-(2-hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium
 monohydrate (minodronic acid monohydrate): a redetermination
;
_journal_coeditor_code           SU5037
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              51
_journal_page_last               54
_journal_paper_doi               10.1107/S2056989014026863
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H12 N2 O7 P2, H2 O'
_chemical_formula_moiety         'C9 H12 N2 O7 P2, H2 O'
_chemical_formula_sum            'C9 H14 N2 O8 P2'
_chemical_formula_weight         340.16
_chemical_name_systematic
;3-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                75.0136(17)
_cell_angle_beta                 77.2716(17)
_cell_angle_gamma                88.5706(18)
_cell_formula_units_Z            2
_cell_length_a                   7.3668(11)
_cell_length_b                   8.9833(12)
_cell_length_c                   9.9733(18)
_cell_measurement_reflns_used    227
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      8.20
_cell_volume                     621.54(17)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and <i>SCHAKAL99</i>
(Keller,
1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10459
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.317
_diffrn_reflns_theta_min         2.168
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.1062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                3413
_reflns_number_total             4054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5037sup1.cif
_cod_data_source_block           I
_cod_database_code               2240293
_cod_database_fobs_code          2240293
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              9403
_shelx_res_checksum              87076
_shelxl_version_number           2014/6