Decaaquadioxidobis[μ~3~-<i>N</i>-(phosphonatomethyl)iminodiacetato]dizinc(II)divanadium(IV) dihydrate
Cunha-Silva, Luis; Shi, Fa-Nian; Klinowski, Jacek; Trindade, Tito; Rocha, João; Almeida Paz, Filipe A.; Acta Crystallographica Section E 64 (2008) m39–m40; doi:10.1107/S1600536807062253

data_2216890
_publ_section_title
;Decaaquadioxidobis[\m~3~-<i>N</i>-(phosphonatomethyl)iminodiacetato]dizinc(II)divanadium(IV)
 dihydrate
;
_journal_coeditor_code           BG2149
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m39
_journal_page_last               m40
_journal_paper_doi               10.1107/S1600536807062253
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn2 V2 (C5 H6 N O7 P)2 O2 (H2 O)10] , 2H2 O'
_chemical_formula_moiety         'C10 H32 N2 O26 P2 V2 Zn2 , 2H2 O'
_chemical_formula_sum            'C10 H36 N2 O28 P2 V2 Zn2'
_chemical_formula_weight         926.97
_chemical_name_systematic
;
Decaaquadioxidobis[\m~3~-N-
(phosphonatomethyl)iminodiacetato]dizinc(II)divanadium(IV) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.147(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0161(5)
_cell_length_b                   14.8811(7)
_cell_length_c                   10.8298(5)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.57
_cell_measurement_theta_min      2.57
_cell_volume                     1505.49(13)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEXII Kappa CCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            95509
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.038P)^2^+2.056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3765
_reflns_number_total             4040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_cell_volume        1505.48(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216890
_cod_database_fobs_code          2216890