<i>catena</i>-Poly[diaquacadmium(II)-μ-(diethyl dichloromethylenebisphosphonato)-κ^3^<i>O,O</i>':<i>O</i>''-tetraaquacadmium(II)-μ-(diethyl dichloromethylenebisphosphonato)-κ^3^<i>O</i>:<i>O</i>',<i>O</i>'']
Kontturi, Mervi; Peräniemi, Sirpa; Vepsäläinen, Jouko J.; Ahlgrén, Markku; Acta Crystallographica Section E 61 (2005) m638–m640; doi:10.1107/S1600536805005969

data_2205537
_publ_section_title
;<i>catena</i>-Poly[diaquacadmium(II)-\m-(diethyl
 dichloromethylenebisphosphonato)-\k^3^<i>O,O</i>':<i>O</i>''-tetraaquacadmium(II)-\m-(diethyl
 dichloromethylenebisphosphonato)-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'']
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m638
_journal_page_last               m640
_journal_paper_doi               10.1107/S1600536805005969
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C5 H10 Cl2 O6 P2) (H2 O)3]'
_chemical_formula_moiety         'C5 H16 Cd Cl2 O9 P2'
_chemical_formula_sum            'C5 H16 Cd Cl2 O9 P2'
_chemical_formula_weight         465.42
_chemical_name_systematic
;catena-Poly[diaquacadmium(II)-\m-(diethyl
 dichloromethylenebisphosphonato)-
\k^3^O,O':O''-tetraaquacadmium(II)-\m-(diethyl
 dichloromethylenebisphosphonato)-
\k^3^O:O',O'']
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.4564(12)
_cell_angle_beta                 97.4929(11)
_cell_angle_gamma                91.4131(12)
_cell_formula_units_Z            2
_cell_length_a                   7.5437(2)
_cell_length_b                   8.5071(2)
_cell_length_c                   11.8973(4)
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.42
_cell_volume                     749.92(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6546
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      2.03(2)
_exptl_crystal_density_method    'flotation in cyclohexane/bromoform'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.859
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0261
_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^)+(0.05P)^2^+0.2P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                3041
_reflns_number_total             3422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6371.cif
_cod_data_source_block           I
_cod_database_code               2205537
_cod_database_fobs_code          2205537