<i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 3-carboxylatophenoxyacetate monohydrate]
Zhao, Jing-Gui; Gu, Chang-Sheng; Huo, Li-Hua; Liu, Ji-Wei; Gao, Shan; Acta Crystallographica Section E 61 (2005) m76–m78; doi:10.1107/S1600536804031344

data_2204987
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 3-carboxylatophenoxyacetate monohydrate]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m76
_journal_page_last               m78
_journal_paper_doi               10.1107/S1600536804031344
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C10 H8 N2) (H2 O)4] (C9 H6 O5) , H2 O'
_chemical_formula_moiety         'C10 H16 N2 O4 Zn 2+ , C9 H6 O5 2- , H2 O'
_chemical_formula_sum            'C19 H24 N2 O10 Zn'
_chemical_formula_weight         505.79
_chemical_name_systematic
;
catena-Poly[[[tetraaquazinc(II)]-\m-4,4'-bipyridine-\k^2^N:N']
3-carboxylatophenoxyacetate monohydrate]
;
_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
_cell_angle_alpha                108.526(5)
_cell_angle_beta                 106.493(8)
_cell_angle_gamma                90.737(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3049(8)
_cell_length_b                   11.1595(15)
_cell_length_c                   11.4248(18)
_cell_measurement_reflns_used    10081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.9
_cell_volume                     1071.6(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10614
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.20
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.040
_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^)+(0.0418P)^2^+0.2994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                3517
_reflns_number_total             4885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6230.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               2204987
_cod_database_fobs_code          2204987