Poly[triaqua[μ~4~-3-(4-carboxylatophenoxy)propionato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''][μ~3~-3-(4-carboxylatophenoxy)propionato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']dizinc]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m223–m224; doi:10.1107/S1600536812003200

data_2233401
_publ_section_title
;
 Poly[triaqua[\m~4~-3-(4-carboxylatophenoxy)propionato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''][\m~3~-3-(4-carboxylatophenoxy)propionato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']dizinc]
;
_journal_coeditor_code           BT5797
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m223
_journal_page_last               m224
_journal_paper_doi               10.1107/S1600536812003200
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn2 (C10 H8 O5)2 (H2 O)3]'
_chemical_formula_moiety         'C20 H22 O13 Zn2'
_chemical_formula_sum            'C20 H22 O13 Zn2'
_chemical_formula_weight         601.12
_chemical_name_systematic
;
Poly[triaqua[\m~4~-3-(4-carboxylatophenoxy)propionato-
\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''][\m~3~-3-(4-
carboxylatophenoxy)propionato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']dizinc]
;
_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                77.2436(14)
_cell_angle_beta                 85.6236(13)
_cell_angle_gamma                73.3105(13)
_cell_formula_units_Z            2
_cell_length_a                   7.6518(3)
_cell_length_b                   11.3553(5)
_cell_length_c                   13.5294(6)
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     1098.13(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w scan'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10809
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.7895
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.4093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                4160
_reflns_number_total             4954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5797.cif
_cod_data_source_block           I
_cod_database_code               2233401
_cod_database_fobs_code          2233401