#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005173
loop_
_publ_author_name
'Beobide, Garikoitz'
'Castillo, Oscar'
'Luque, Antonio'
'García-Couceiro, Urko'
'García-Terán, Juan P'
'Román, Pascual'
_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         'C6 H2 K2 N2 O4'
_chemical_formula_structural     'C6 H2 K2 N2 O4'
_chemical_formula_sum            'C6 H2 K2 N2 O4'
_chemical_formula_weight         244.30
_chemical_name_common            'potassium pyrimidine-4,6-dicarboxylate'
_chemical_name_systematic
;
potassium pyrimidine-4,6-dicarboxylate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8143(3)
_cell_length_b                   18.1270(8)
_cell_length_c                   6.3397(2)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      3.40
_cell_volume                     783.10(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4109
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.747
_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            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_meas      2.06(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0409
_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/[σ²(Fo²)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                769
_reflns_number_total             1179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617348a.txt
_cod_data_source_block           compound_3
_cod_database_code               7005173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.50733(6) -0.05962(2) 0.24920(8) 0.02559(16) Uani 1 1 d . . .
O51 O -0.2425(2) -0.05398(8) 0.6184(3) 0.0296(4) Uani 1 1 d . . .
O52 O -0.2464(2) -0.11269(10) 0.9274(2) 0.0401(4) Uani 1 1 d . . .
N2 N -0.2912(3) -0.18407(10) 0.4118(3) 0.0275(4) Uani 1 1 d . . .
C3 C -0.2539(2) -0.18448(11) 0.6194(3) 0.0190(4) Uani 1 1 d . . .
C4 C -0.2310(4) -0.2500 0.7278(4) 0.0193(5) Uani 1 2 d S . .
H4 H -0.2008 -0.2500 0.8709 0.023 Uiso 1 2 calc SR . .
C5 C -0.2461(3) -0.10997(11) 0.7327(3) 0.0209(4) Uani 1 1 d . . .
C1 C -0.3079(5) -0.2500 0.3206(5) 0.0312(7) Uani 1 2 d S . .
H1 H -0.3341 -0.2500 0.1767 0.037 Uiso 1 2 calc SR . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O52 K1 O51 145.79(5) 6_557 2_454 ?
O52 K1 O51 71.22(5) 6_557 5_456 ?
O51 K1 O51 85.30(5) 2_454 5_456 ?
O52 K1 O51 106.68(5) 6_557 6_556 ?
O51 K1 O51 94.24(4) 2_454 6_556 ?
O51 K1 O51 82.85(3) 5_456 6_556 ?
O52 K1 O52 140.17(7) 6_557 1_554 ?
O51 K1 O52 70.08(5) 2_454 1_554 ?
O51 K1 O52 146.68(5) 5_456 1_554 ?
O51 K1 O52 77.16(4) 6_556 1_554 ?
O52 K1 N2 76.45(5) 6_557 . ?
O51 K1 N2 111.77(5) 2_454 . ?
O51 K1 N2 141.11(5) 5_456 . ?
O51 K1 N2 127.71(5) 6_556 . ?
O52 K1 N2 71.08(5) 1_554 . ?
O52 K1 O51 77.68(4) 6_557 . ?
O51 K1 O51 80.66(3) 2_454 . ?
O51 K1 O51 96.25(4) 5_456 . ?
O51 K1 O51 174.89(6) 6_556 . ?
O52 K1 O51 101.30(4) 1_554 . ?
N2 K1 O51 55.43(5) . . ?
O52 K1 N2 68.39(5) 6_557 6_556 ?
O51 K1 N2 143.79(5) 2_454 6_556 ?
O51 K1 N2 104.50(5) 5_456 6_556 ?
O51 K1 N2 53.83(4) 6_556 6_556 ?
O52 K1 N2 84.83(5) 1_554 6_556 ?
N2 K1 N2 82.47(5) . 6_556 ?
O51 K1 N2 131.12(5) . 6_556 ?
O52 K1 C5 89.91(5) 6_557 5_456 ?
O51 K1 C5 69.87(4) 2_454 5_456 ?
O51 K1 C5 18.91(4) 5_456 5_456 ?
O51 K1 C5 73.98(4) 6_556 5_456 ?
O52 K1 C5 127.87(5) 1_554 5_456 ?
N2 K1 C5 156.76(5) . 5_456 ?
O51 K1 C5 103.66(4) . 5_456 ?
N2 K1 C5 110.19(5) 6_556 5_456 ?
O52 K1 C5 127.46(5) 6_557 2_454 ?
O51 K1 C5 18.52(4) 2_454 2_454 ?
O51 K1 C5 70.51(4) 5_456 2_454 ?
O51 K1 C5 102.78(4) 6_556 2_454 ?
O52 K1 C5 88.15(5) 1_554 2_454 ?
N2 K1 C5 116.25(5) . 2_454 ?
O51 K1 C5 72.22(4) . 2_454 ?
N2 K1 C5 156.55(4) 6_556 2_454 ?
C5 K1 C5 58.09(3) 5_456 2_454 ?
O52 K1 K1 66.51(4) 6_557 5_456 ?
O51 K1 K1 79.37(4) 2_454 5_456 ?
O51 K1 K1 49.85(3) 5_456 5_456 ?
O51 K1 K1 132.47(4) 6_556 5_456 ?
O52 K1 K1 139.41(4) 1_554 5_456 ?
N2 K1 K1 97.51(4) . 5_456 ?
O51 K1 K1 46.40(3) . 5_456 ?
N2 K1 K1 133.47(4) 6_556 5_456 ?
C5 K1 K1 59.50(3) 5_456 5_456 ?
C5 K1 K1 61.46(3) 2_454 5_456 ?
C5 O51 K1 116.04(12) . 2_455 ?
C5 O51 K1 114.34(12) . 5_456 ?
K1 O51 K1 74.96(4) 2_455 5_456 ?
C5 O51 K1 117.38(12) . 6_656 ?
K1 O51 K1 85.76(4) 2_455 6_656 ?
K1 O51 K1 128.15(6) 5_456 6_656 ?
C5 O51 K1 114.80(12) . . ?
K1 O51 K1 129.15(6) 2_455 . ?
K1 O51 K1 83.75(4) 5_456 . ?
K1 O51 K1 72.09(4) 6_656 . ?
C5 O52 K1 136.03(14) . 6_657 ?
C5 O52 K1 134.20(14) . 1_556 ?
K1 O52 K1 73.98(4) 6_657 1_556 ?
C1 N2 C3 115.92(19) . . ?
C1 N2 K1 120.19(16) . . ?
C3 N2 K1 116.89(13) . . ?
C1 N2 K1 123.74(17) . 6_656 ?
C3 N2 K1 101.89(12) . 6_656 ?
K1 N2 K1 68.70(4) . 6_656 ?
N2 C3 C4 120.99(19) . . ?
N2 C3 C5 117.54(17) . . ?
C4 C3 C5 121.42(17) . . ?
C3 C4 C3 118.6(2) 8 . ?
C3 C4 H4 120.7 8 . ?
C3 C4 H4 120.7 . . ?
O52 C5 O51 127.79(19) . . ?
O52 C5 C3 115.70(18) . . ?
O51 C5 C3 116.51(17) . . ?
O52 C5 K1 90.08(12) . 5_456 ?
O51 C5 K1 46.74(9) . 5_456 ?
C3 C5 K1 140.60(11) . 5_456 ?
O52 C5 K1 90.33(12) . 2_455 ?
O51 C5 K1 45.44(10) . 2_455 ?
C3 C5 K1 143.12(11) . 2_455 ?
K1 C5 K1 57.96(3) 5_456 2_455 ?
N2 C1 N2 127.5(3) . 8 ?
N2 C1 H1 116.2 . . ?
N2 C1 H1 116.2 8 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O52 2.7895(16) 6_557 ?
K1 O51 2.7973(15) 2_454 ?
K1 O51 2.8019(15) 5_456 ?
K1 O51 2.8302(15) 6_556 ?
K1 O52 2.8721(16) 1_554 ?
K1 N2 2.8846(18) . ?
K1 O51 2.9575(16) . ?
K1 N2 3.1422(19) 6_556 ?
K1 C5 3.5052(19) 5_456 ?
K1 C5 3.527(2) 2_454 ?
K1 K1 3.8463(10) 5_456 ?
O51 C5 1.247(2) . ?
O51 K1 2.7973(15) 2_455 ?
O51 K1 2.8019(15) 5_456 ?
O51 K1 2.8302(15) 6_656 ?
O52 C5 1.236(2) . ?
O52 K1 2.7895(16) 6_657 ?
O52 K1 2.8721(16) 1_556 ?
N2 C1 1.333(2) . ?
N2 C3 1.340(3) . ?
N2 K1 3.1422(19) 6_656 ?
C3 C4 1.381(2) . ?
C3 C5 1.531(3) . ?
C4 C3 1.381(2) 8 ?
C4 H4 0.9300 . ?
C5 K1 3.5052(19) 5_456 ?
C5 K1 3.527(2) 2_455 ?
C1 N2 1.333(2) 8 ?
C1 H1 0.9300 . ?
