<i>catena</i>-Poly[[[aquabis(acetato-κ<i>O</i>)copper(II)]-μ-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>'] monohydrate]
Zhong-Xiang Du; Jun-Xia Li; Acta Crystallographica Section E 63 (2007) m2133–m2134; doi:10.1107/S160053680703334X

data_2214771
_publ_section_title
;<i>catena</i>-Poly[[[aquabis(acetato-\k<i>O</i>)copper(II)]-\m-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>']
 monohydrate]
;
_journal_coeditor_code           KP2117
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2133
_journal_page_last               m2134
_journal_paper_doi               10.1107/S160053680703334X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C13 H14 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H22 Cu N2 O5, H2 O'
_chemical_formula_sum            'C17 H24 Cu N2 O6'
_chemical_formula_weight         415.92
_chemical_name_systematic
;
catena-Poly[[[aquabis(acetato-\kO)copper(II)]-\m-1,3-di-4-pyridylpropane-\
\k^2^N:N'] monohydrate]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.988(3)
_cell_length_b                   32.249(6)
_cell_length_c                   12.883(2)
_cell_measurement_reflns_used    1579
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.44
_cell_measurement_theta_min      2.49
_cell_volume                     7889(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11662
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.337
_refine_ls_abs_structure_details 'Flack (1983), 1675 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0455P)^2^+4.4493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2517
_reflns_number_total             3599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'F 2 2d'
_cod_database_code               2214771
_cod_database_fobs_code          2214771