Ammonium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate and potassium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate
Stahl, Kenny; Oddershede, Jette; Preikschat, Herbert; Fischer, Erik; Bennekou, Jacob S.; Acta Crystallographica Section C 62 (2006) m112–m115; doi:10.1107/S0108270106002782

data_2014350
_publ_section_title
;
 Ammonium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate
 dihydrate and potassium
 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate
;
_journal_coeditor_code           GZ1022
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m112
_journal_page_last               m115
_journal_paper_doi               10.1107/S0108270106002782
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'N H4 + , C7 H10 N O7 P2 - , 2H2 O'
_chemical_formula_moiety         'N H4 + , C7 H10 N O7 P2 - , 2H2 O'
_chemical_formula_sum            'C7 H18 N2 O9 P2'
_chemical_formula_weight         336.17
_chemical_name_common            'Ammonium risedronate dihydrate'
_chemical_name_systematic
;
Ammonium
[1-hydroxy-1-phosphono-2-(pyridinium-3-yl)ethyl]phosphonate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0911(6)
_cell_length_b                   12.2790(7)
_cell_length_c                   11.1598(7)
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.4
_cell_volume                     1340.31(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997--1999)'
_computing_data_collection       'SMART (Bruker, 1997--1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART APEX '
_diffrn_measurement_method       '\w scan, frame data integration'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17561
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.1262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3279
_reflns_number_total             3965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz1022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014350
_cod_database_fobs_code          2014350