The Zn^2+^ salt of pamidronate: a role for water in the metal–cation binding properties of bisphosphonates
Fernández, Daniel; Polla, Griselda; Vega, Daniel; Ellena, Javier A.; Acta Crystallographica Section C 60 (2004) m73–m75; doi:10.1107/S0108270104000216

data_2013884
_publ_section_title
;
 The Zn^2+^ salt of pamidronate: a role for water in the metal--cation
 binding properties of bisphosphonates
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m73
_journal_page_last               m75
_journal_paper_doi               10.1107/S0108270104000216
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Zn 2+, 2C3 H10 N O7 P2 1-, 2H2 O'
_chemical_formula_moiety         'Zn 2+, 2C3 H10 N O7 P2 1-, 2H2 O'
_chemical_formula_sum            'C6 H24 N2 O16 P4 Zn'
_chemical_formula_weight         569.52
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.469(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3531(2)
_cell_length_b                   10.8223(2)
_cell_length_c                   10.9197(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     866.32(3)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
PLUTON (Spek, 2003) and ZORTEP (Zsolnai & Pritzkow, 1995)
;
_computing_publication_material
;
PLATON and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2128
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         5.76
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.366
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1535
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.7592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1434
_reflns_number_total             1535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1145.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013884
_cod_database_fobs_code          2013884