<i>catena</i>-Poly[[bis(acetato-κ<i>O</i>)aquacopper(II)]-μ-5-(pyridin-3-yl)pyrimidine-κ^2^<i>N</i>^1^:<i>N</i>^5^]
Sun, Ju-Feng; Hou, Gui-Ge; Dai, Xian-Ping; Acta Crystallographica Section E 68 (2012) m91–; doi:10.1107/S160053681105481X

data_2233247
_publ_section_title
;
 <i>catena</i>-Poly[[bis(acetato-\k<i>O</i>)aquacopper(II)]-\m-5-(pyridin-3-yl)pyrimidine-\k^2^<i>N</i>^1^:<i>N</i>^5^]
;
_journal_coeditor_code           LX2203
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m91
_journal_paper_doi               10.1107/S160053681105481X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C9 H7 N3) (H2 O)]'
_chemical_formula_moiety         'C13 H15 Cu N3 O5'
_chemical_formula_sum            'C13 H15 Cu N3 O5'
_chemical_formula_weight         356.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(acetato-\k<i>O</i>)aquacopper(II)]-\m-
5-(pyridin-3-yl)pyrimidine-\k^2^<i>N</i>^1^:<i>N</i>^5^]
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.040(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.154(2)
_cell_length_b                   7.9940(19)
_cell_length_c                   10.590(2)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.498
_cell_measurement_theta_min      2.315
_cell_volume                     744.8(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2003)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2003)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3778
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.569
_refine_ls_abs_structure_details 'Flack (1983), 912 Friedel pairs'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0642P)^2^+0.3262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2226
_reflns_number_total             2305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2233247
_cod_database_fobs_code          2233247