Rational design of 1-D metal-organic frameworks based on the novel pyrimidine-4,6-dicarboxylate ligand. New insights into pyrimidine through magnetic interaction.
Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; García-Couceiro, Urko; García-Terán, Juan P; Román, Pascual; Dalton transactions (Cambridge, England : 2003)  (2007) 2669–2680; doi:10.1039/b617348a

data_7005178
_publ_section_title
;
 Rational design of 1-D metal-organic frameworks based on the novel
 pyrimidine-4,6-dicarboxylate ligand. New insights into pyrimidine
 through magnetic interaction.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2669
_journal_page_last               2680
_journal_paper_doi               10.1039/b617348a
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H11 Cu N5 O4, 4(H2 O)'
_chemical_formula_structural     'C16 H11 Cu N5 O4, 4(H2 O)'
_chemical_formula_sum            'C16 H19 Cu N5 O8'
_chemical_formula_weight         472.90
_chemical_name_common
;
catena-((mu-pyrimidine-4,6-dicarboxylato-N,O:N,O)-(2,2'-
dipyridylamine) -zinc(ii)-water (1/4))
;
_chemical_name_systematic
;
catena-[(mu-pyrimidine-4,6-dicarboxylato-N,O:N,O)-(2,2'-dipyridylamine)
-zinc(II)-water (1/4)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.14(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.928(1)
_cell_length_b                   16.232(1)
_cell_length_c                   13.412(1)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.15
_cell_volume                     1956.6(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      1.60(1)
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2706
_reflns_number_total             4528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617348a.txt
_cod_data_source_block           compound_9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7005178