Tetrahedral and octahedral coordination for zinc in polymeric tris(μ~3~-4-carboxyphenoxyacetato)di-μ~3~-hydroxo-bis(μ~2~-4,4'-bipyridine)tetrazinc(IV) dihydrate
Gao, Shan; Huo, Li-Hua; Gu, Chang-Sheng; Zhao, Jing-Gui; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1331–m1333; doi:10.1107/S1600536804020859

data_2204147
_publ_section_title
;Tetrahedral and octahedral coordination for zinc in polymeric
 tris(\m~3~-4-carboxyphenoxyacetato)di-\m~3~-hydroxo-bis(\m~2~-4,4'-bipyridine)tetrazinc(IV)
 dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1331
_journal_page_last               m1333
_journal_paper_doi               10.1107/S1600536804020859
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Zn4 (C9 H6 O5)3 (O H)2 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         '2C10 H8 N2, 3C9 H6 O5, 2OH, Zn4, 2H2 O'
_chemical_formula_sum            'C47 H40 N4 O19 Zn4'
_chemical_formula_weight         1226.31
_chemical_name_systematic
;
polymeric tris(\m~3~-4-carboxyphenoxyacetato)di-\m~3~-hydroxo-bis(\m~2~-4,4'-
pyridine)tetrazinc(IV) 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.43(3)
_cell_angle_beta                 104.07(3)
_cell_angle_gamma                100.10(3)
_cell_formula_units_Z            1
_cell_length_a                   10.679(4)
_cell_length_b                   10.913(4)
_cell_length_c                   12.140(4)
_cell_measurement_reflns_used    12424
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1210.5(9)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS 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  0.019
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11901
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.051
_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^)+(0.0515P)^2^+3.5764P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                4737
_reflns_number_total             5503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6423.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_original_cell_volume        1210.4(8)
_cod_database_code               2204147