Crystal structure of catena-[bis(diaquazinc(II)) μ~6~-1,2,4, 5-benzenetetracarboxylate] tetrahydrate, [Zn(H~2~O)~2~]~2~[C~10~H~2~O~8~] · 4H~2~O
Du, Z.-X.; Li, J.-X.; Zhang, G.-Y.; Hou, H.-W.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 107–108; doi:

data_8102090
_publ_section_title
;
Crystal structure of catena-[bis(diaquazinc(II)) \m~6~-1,2,4,
5-benzenetetracarboxylate] tetrahydrate, [Zn(H~2~O)~2~]~2~[C~10~H~2~O~8~] 
&#x00B7; 4H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              107
_journal_page_last               108
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C10 H10 O12 Zn2, 4(H2 O)'
_chemical_formula_structural     '(Zn(H2O)2)2(C10H2O8) &#x00B7; 4H2O'
_chemical_formula_sum            'C10 H18 O16 Zn2'
_chemical_formula_weight         511.66
_chemical_name_systematic
;
catena-[bis(diaquazinc(II)) \m~6~-1,2,4,5-benzenetetracarboxylate] 
tetrahydrate
;
_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                90.118(2)
_cell_angle_beta                 109.774(2)
_cell_angle_gamma                93.329(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9235(13)
_cell_length_b                   7.4268(14)
_cell_length_c                   8.2517(15)
_cell_measurement_reflns_used    1550
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.62
_cell_volume                     398.50(13)
_computing_cell_refinement       'APEX II'
_computing_data_collection       'APEX II (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       phi/omega
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0501
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2855
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1425
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                1183
_reflns_number_total             1425
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1966.cff
_cod_data_source_block           P-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H18 Zn2 O16'
_cod_database_code               8102090