Poly[[aqua-μ~6~-benzene-1,2,3-tricarboxylato-μ~3~-hydroxido-dizinc] hemihydrate]
Ma, Chao-Hong; Liu, Qiang; Wang, Xiu-Yan; Dong, Xian-Wu; Li, Yu-Jie; Acta Crystallographica Section E 68 (2012) m103–m104; doi:10.1107/S1600536811055358

data_2233624
_publ_section_title
;
 Poly[[aqua-\m~6~-benzene-1,2,3-tricarboxylato-\m~3~-hydroxido-dizinc]
 hemihydrate]
;
_journal_coeditor_code           SU2346
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m104
_journal_paper_doi               10.1107/S1600536811055358
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn2 (C9 H3 O6) (O H) (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C9 H5 O8 Zn2, 0.5(H2 O)'
_chemical_formula_sum            'C9 H7 O8.5 Zn2'
_chemical_formula_weight         381.89
_chemical_name_systematic
;
Poly[[aqua-\m~6~-benzene-1,2,3-tricarboxylato-\m~3~-hydroxido-dizinc]
hemihydrate]
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   12.8412(2)
_cell_length_b                   12.8412(2)
_cell_length_c                   27.2647(7)
_cell_measurement_reflns_used    2048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.8
_cell_volume                     4495.85(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and Westrip (2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9288
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1402
_reflns_number_total             2048
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2346.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C9 H7 O8.50 Zn2'
_cod_database_code               2233624
_cod_database_fobs_code          2233624