<i>catena</i>-Poly[[[aqua(5-amino-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)zinc(II)]-μ-5-carboxybenzene-1,3-dicarboxylato] dihydrate]
Qian Wang; Ming-Jie Wu; Xiu-Guang Wang; Xiao-Jun Zhao; Acta Crystallographica Section E 62 (2006) m2496–m2498; doi:10.1107/S1600536806035197

data_2210694
_publ_section_title
;<i>catena</i>-Poly[[[aqua(5-amino-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^4^)zinc(II)]-\m-5-carboxybenzene-1,3-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           LH2159
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2496
_journal_page_last               m2498
_journal_paper_doi               10.1107/S1600536806035197
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C9 H4 O6) (C2 H4 N4) (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C11 H10 N4 O7 Zn , 2H2 O'
_chemical_formula_sum            'C11 H14 N4 O9 Zn'
_chemical_formula_weight         411.65
_chemical_name_systematic
;
catena-poly[[[aqua(5-amino-1H-1,2,4-triazole-\kN^4^)zinc(II)]-\m-
5-carboxybenzene-1,3-dicarboxylato] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.672(7)
_cell_angle_beta                 71.590(7)
_cell_angle_gamma                69.562(7)
_cell_formula_units_Z            2
_cell_length_a                   7.730(4)
_cell_length_b                   10.000(6)
_cell_length_c                   11.533(6)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      2.81
_cell_volume                     792.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'PLATON (Spek, 2003) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4222
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0548
_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^)+(0.075P)^2^+1.0815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                1917
_reflns_number_total             2712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2159.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210694
_cod_database_fobs_code          2210694