Sodium 3-ammonio-1-hydroxypropylidene-1,1-bisphosphonate monohydrate
Stahl, Kenny; Treppendahl, Svend P.; Preikschat, Herbert; Fischer, Erik; Acta Crystallographica Section E 61 (2005) m132–m134; doi:10.1107/S1600536804032568

data_2204848
_publ_section_title
;
 Sodium 3-ammonio-1-hydroxypropylidene-1,1-bisphosphonate monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m132
_journal_page_last               m134
_journal_paper_doi               10.1107/S1600536804032568
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na +, C3 H10 N O7 P2 -, H2 O'
_chemical_formula_moiety         'Na +, C3 H10 N O7 P2 -, H2 O'
_chemical_formula_sum            'C3 H12 N Na O8 P2'
_chemical_formula_weight         275.07
_chemical_name_common            'Sodium pamidronate monohydrate'
_chemical_name_systematic
'sodium 3-ammonium-1-hydroxypropylidene-1,1-bisphosphonate monohydrate'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.746(2)
_cell_angle_beta                 77.125(2)
_cell_angle_gamma                87.728(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8699(5)
_cell_length_b                   9.1235(8)
_cell_length_c                   9.3113(8)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      3.1
_cell_volume                     485.15(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'Omega scans, 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6525
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.82
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath like'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0449
_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^)+(0.056P)^2^+0.4254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2543
_reflns_number_total             2811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6006.cif
_cod_data_source_block           I
_cod_database_code               2204848
_cod_database_fobs_code          2204848