Tetraaquabis[(1-ammonio-1-phosphonoethyl)phosphonato]zinc(II) tetrahydrate
Dudko, A.; Bon, V.; Kozachkova, A.; Pekhnyo, V.; Acta Crystallographica Section E 65 (2009) m459–; doi:10.1107/S1600536809010599

data_2221344
_publ_section_title
;
 Tetraaquabis[(1-ammonio-1-phosphonoethyl)phosphonato]zinc(II)
 tetrahydrate
;
_journal_coeditor_code           FJ2201
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m459
_journal_paper_doi               10.1107/S1600536809010599
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C2 H8 N O6 P2)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C4 H24 N2 O16 P4 Zn, 4(H2 O)'
_chemical_formula_sum            'C4 H32 N2 O20 P4 Zn'
_chemical_formula_weight         617.57
_chemical_name_systematic
;
Tetraaquabis[(1-ammonio-1-phosphonoethyl)phosphonato]zinc(II) tetrahydrate
;
_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                96.440(3)
_cell_angle_beta                 90.788(3)
_cell_angle_gamma                102.080(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6712(4)
_cell_length_b                   9.3279(6)
_cell_length_c                   10.7009(7)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.25
_cell_volume                     549.65(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT  (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8897
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1747
_reflns_number_total             2244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2201.cif
_cod_data_source_block           I
_cod_database_code               2221344
_cod_database_fobs_code          2221344