Nickel alendronate
Sikorska, Małgorzata; Gazda, Maria; Chojnacki, Jaroslaw; Acta Crystallographica Section E 68 (2012) m820–m821; doi:10.1107/S1600536812022532

data_2235324
_publ_section_title
;
 Nickel alendronate
;
_journal_coeditor_code           ZJ2074
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m820
_journal_page_last               m821
_journal_paper_doi               10.1107/S1600536812022532
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni2 (C4 H12 N1 O7 P2)4 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C16 H52 N4 Ni2 O30 P8, 2(H2 O)'
_chemical_formula_sum            'C16 H56 N4 Ni2 O32 P8'
_chemical_formula_weight         1181.83
_chemical_name_systematic
;
Bis(\m~2~-dihydrogen
4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)bis[aqua(dihydrogen
4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)nickel(II)]
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.667(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5042(3)
_cell_length_b                   13.5214(2)
_cell_length_c                   12.4538(3)
_cell_measurement_reflns_used    16141
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.8373
_cell_measurement_theta_min      2.289
_cell_volume                     1982.79(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
WinGX (Farrugia, 1999), Mercury (Macrae <i>et al.</i>, 2008),
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20727
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction 2010), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.3326
_exptl_crystal_size_mid          0.2849
_exptl_crystal_size_min          0.1587
_refine_diff_density_max         2.439
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+6.2695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                3237
_reflns_number_total             3522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2074.cif
_cod_data_source_block           I
_cod_original_cell_volume        1982.78(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235324
_cod_database_fobs_code          2235324