Structures of Bisphosphonate Metal Complexes: Zinc and Cadmium Complexes of Clodronate and Its Partial Ester Derivatives
Mervi Kontturi; Elina Laurila; Riikka Mattsson; Sirpa Peräniemi; Jouko J. Vepsäläinen; Markku Ahlgrén; Inorganic Chemistry 44 (2005) 2400–2406; doi:10.1021/ic048329z

data_4308955
_publ_contact_author_address
;
        Department of Chemistry
        University of Joensuu
        P.O. Box 111
        FI-80101, Joensuu
        Finland
;
_publ_contact_author_email       mervi.kontturi@joensuu.fi
_publ_contact_author_fax         '358 13 2513390'
_publ_contact_author_name        'Mervi Kontturi'
_publ_contact_author_phone       '358 13 2513377'
_publ_section_title
;
Structures of Bisphosphonate Metal Complexes: Zinc and Cadmium Complexes
of Clodronate and Its Partial Ester Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2400
_journal_page_last               2406
_journal_paper_doi               10.1021/ic048329z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C H11 Cl2 Na O11 P2 Zn'
_chemical_formula_sum            'C H11 Cl2 Na O11 P2 Zn'
_chemical_formula_weight         420.30
_chemical_name_common            'Zinc clodronate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.80540(10)
_cell_length_b                   14.1138(2)
_cell_length_c                   11.2885(2)
_cell_measurement_reflns_used    16566
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.89
_cell_volume                     1243.58(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'collect (Nonius BV, 1997 - 2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16566
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.743
_exptl_absorpt_correction_T_max  0.6837
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL v.5.1 (Bruker AXS, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_meas      2.20(5)
_exptl_crystal_density_method    'flotation in cyclohexane/bromoform'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0210P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                1198
_reflns_number_total             1274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048329zsi20050201_035527_2.cif
_cod_data_source_block           Structure1
_cod_database_code               4308955