Poly[triaquabis(μ-benzene-1,2,4-tricarboxylato)zinc(II)dipotassium(I)]
Liu, Yen-Hsiang; Chung, Huey-Ting; Acta Crystallographica Section E 63 (2007) m1555–m1556; doi:10.1107/S1600536807020818

data_2214000
_publ_section_title
;
 Poly[triaquabis(\m-benzene-1,2,4-tricarboxylato)zinc(II)dipotassium(I)]
;
_journal_coeditor_code           XU2244
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1555
_journal_page_last               m1556
_journal_paper_doi               10.1107/S1600536807020818
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K2 Zn (C9 H4 O6)2 (H2 O)3]'
_chemical_formula_moiety         'C18 H14 K2 O15 Zn'
_chemical_formula_sum            'C18 H14 K2 O15 Zn'
_chemical_formula_weight         613.86
_chemical_name_systematic
;
Poly[triaquabis(\m-benzene-1,2,4-tricarboxylato)zinc(II)dipotassium(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.3720(10)
_cell_angle_beta                 91.8210(10)
_cell_angle_gamma                102.932(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9626(2)
_cell_length_b                   7.0317(2)
_cell_length_c                   22.9019(5)
_cell_measurement_reflns_used    12853
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.0
_cell_volume                     1089.76(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14633
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.819
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                3510
_reflns_number_total             3966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2244.cif
_cod_data_source_block           I
_cod_database_code               2214000
_cod_database_fobs_code          2214000