<i>catena</i>-Poly[[[tris(pyridine-κ<i>N</i>)copper(II)]-μ-3-carboxylatophenoxyacetato-κ^2^<i>O</i>^3^:<i>O</i>'] trihydrate]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m2696–m2698; doi:10.1107/S1600536805038316

data_2207709
_publ_section_title
;<i>catena</i>-Poly[[[tris(pyridine-\k<i>N</i>)copper(II)]-\m-3-carboxylatophenoxyacetato-\k^2^<i>O</i>^3^:<i>O</i>']
 trihydrate]
;
_journal_coeditor_code           XU6084
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2696
_journal_page_last               m2698
_journal_paper_doi               10.1107/S1600536805038316
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C9 H6 O5) (C5 H5 N)3], 3H2 O'
_chemical_formula_moiety         'C24 H21 Cu N3 O5, 3H2 O'
_chemical_formula_sum            'C24 H27 Cu N3 O8'
_chemical_formula_weight         549.04
_chemical_name_systematic
;
catena-Poly[[[tris(pyridine-\kN)copper(II)]-\m-3-carboxylatophenoxyacetato-
\k^2^O^3^:O'] trihydrate]
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.408(2)
_cell_length_b                   14.408
_cell_length_c                   21.630(4)
_cell_measurement_reflns_used    26385
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3888.6(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 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27636
_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    0.894
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details 'Flack (1983), 2571 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                4814
_reflns_number_total             5518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 'Hexagonal' changed to 'hexagonal'
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        3888.6(8)
_cod_database_code               2207709
_cod_database_fobs_code          2207709