<i>catena</i>-Poly[diaquazinc(II)-μ-(diethyl dichloromethylenebisphosphonato)-κ^3^<i>O,O</i>':<i>O</i>''-tetraaquazinc(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) m635–m637; doi:10.1107/S1600536805005957

data_2205536
_publ_section_title
;<i>catena</i>-Poly[diaquazinc(II)-\m-(diethyl
 dichloromethylenebisphosphonato)-\k^3^<i>O,O</i>':<i>O</i>''-tetraaquazinc(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              m635
_journal_page_last               m637
_journal_paper_doi               10.1107/S1600536805005957
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C5 H10 Cl2 O6 P2) (H2 O)3]'
_chemical_formula_moiety         'C5 H16 Cl2 O9 P2 Zn'
_chemical_formula_sum            'C5 H16 Cl2 O9 P2 Zn'
_chemical_formula_weight         418.39
_chemical_name_systematic
;
catena-Poly[diaquazinc(II)-\m-(diethyl dichloromethylenebisphosphonato)-
\k^3^O,O':O''-tetraaquazinc(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                94.6590(10)
_cell_angle_beta                 97.7240(10)
_cell_angle_gamma                93.2440(10)
_cell_formula_units_Z            2
_cell_length_a                   7.38090(10)
_cell_length_b                   8.33830(10)
_cell_length_c                   11.8498(2)
_cell_measurement_reflns_used    13591
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.46
_cell_volume                     718.597(18)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13591
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_meas      1.900(10)
_exptl_crystal_density_method    'flotation in cyclohexane/bromoform'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0245P)^2^+0.3604P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2852
_reflns_number_total             3136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6370.cif
_cod_data_source_block           I
_cod_database_code               2205536
_cod_database_fobs_code          2205536