An intriguing hydrogen bond arrangement of polymeric 1D chains of 4,4′-bipyridine coordinated to Co2+, Ni2+, Cu2+ and Zn2+ ions having barbiturate as counterions in a 3D network
Garcia, Humberto C.; Diniz, Renata; Yoshida, Maria I.; de Oliveira, Luiz Fernando C.; CrystEngComm 11 (2009) 881–; doi:10.1039/b819693a

data_7200657
_publ_section_title
;
 An intriguing hydrogen bond arrangement of polymeric 1D chains of
 4,4&#x2032;-bipyridine coordinated to Co2+, Ni2+, Cu2+ and Zn2+ ions
 having barbiturate as counterions in a 3D network
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              881
_journal_paper_doi               10.1039/b819693a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C10 H16 Cu N2 O4, 2(C4 H3 N2 O3), 6(H2 O)'
_chemical_formula_sum            'C18 H34 Cu N6 O16'
_chemical_formula_weight         654.05
_chemical_name_common
;
tetraaquacopper(II)-4,4'-bipyridine barbiturate hexahydrate
;
_chemical_name_systematic
;
tetraaquacopper(II)-4,4'-bipyridine barbiturate hexahydrate
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Dec 17 16:02:39 2008'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   11.467(2)
_cell_length_b                   11.467(2)
_cell_length_c                   36.974(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4210.4(11)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Enraf-Nonius, 1997-2000)'
_computing_data_reduction        'EVALCCD (Duisenber et al., 2003)'
_computing_molecular_graphics    'ORTEP 3 FOR WINDOWS (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            26411
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.25
_exptl_absorpt_coefficient_mu    0.8600
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 8 = 512 sampling points was used
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0742P)^2^+3.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                2494
_reflns_number_total             3141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819693a.txt
_cod_data_source_block           HBCUBI
_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 
;
_cod_original_cell_volume        4210.1(11)
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1)'
_cod_database_code               7200657
_exptl_absorpt_correction_t_ave  0.8274