Bis(μ-2-carboxylatoethylphosphonato)bis[aqua(2,2'-bipyridine)zinc(II)]
Shao-Ming Ying; Xin-Fa Li; Wen-Tong Chen; Dong-Sheng Liu; Jiu-Hui Liu; Acta Crystallographica Section E 63 (2007) m555–m557; doi:10.1107/S1600536807002206

data_2212414
_publ_section_title
;
 Bis(\m-2-carboxylatoethylphosphonato)bis[aqua(2,2'-bipyridine)zinc(II)]
;
_journal_coeditor_code           WW2077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m555
_journal_page_last               m557
_journal_paper_doi               10.1107/S1600536807002206
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C3 H5 O5 P)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H30 N4 O12 P2 Zn2'
_chemical_formula_sum            'C26 H30 N4 O12 P2 Zn2'
_chemical_formula_weight         783.22
_chemical_name_systematic
;
Bis(\m-2-carboxylatoethylphosphonato)bis[aqua(2,2'-bipyridine)zinc(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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                   8.6344(3)
_cell_length_b                   17.7484(6)
_cell_length_c                   20.5928(7)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.50
_cell_volume                     3155.78(19)
_computing_cell_refinement       'SAINT  (Bruker, 2004)'
_computing_data_collection       'SMART  (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22393
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <1.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.7014
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                2606
_reflns_number_total             3885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2077.cif
_cod_data_source_block           I
_cod_database_code               2212414
_cod_database_fobs_code          2212414