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_2014351
_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          'K + , C7 H10 N O7 P2 - , 2H2 O'
_chemical_formula_moiety         'K + , C7 H10 N O7 P2 - , 2H2 O'
_chemical_formula_sum            'C7 H14 K N O9 P2'
_chemical_formula_weight         357.23
_chemical_name_common            'potassium risedronate dihydrate'
_chemical_name_systematic
;
monopotassium
[1-hydroxy-1-phosphono-2-(pyridinum-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                 95.9930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5356(4)
_cell_length_b                   28.1606(17)
_cell_length_c                   6.9636(4)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.89
_cell_volume                     1274.62(13)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9075
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2644
_reflns_number_total             3052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz1022.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014351
_cod_database_fobs_code          2014351