#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002736.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_7002736
loop_
_publ_author_name
'Rodríguez-Diéguez, Antonio'
'Mota, Antonio J.'
'Seco, José M.'
'Palacios, María A.'
'Romerosa, Antonio'
'Colacio, Enrique'
_publ_section_title
;
 Influence of metal ions, coligands and reaction conditions on the
 structural versatility and properties of 5-pyrimidyl-tetrazolate
 containing complexes
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9578
_journal_page_last               9586
_journal_paper_doi               10.1039/b910811d
_journal_year                    2009
_chemical_formula_sum            'C10 H6 N12 O22 U4'
_chemical_formula_weight         1598.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.6680(10)
_cell_angle_beta                 79.381(2)
_cell_angle_gamma                73.6240(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2860(8)
_cell_length_b                   9.1012(10)
_cell_length_c                   13.1812(14)
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.34
_cell_volume                     821.59(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8698
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    19.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0165P)²+23.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3394
_reflns_number_total             4158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910811d.txt
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7002736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O6 O 0.7857(8) 0.7790(6) 0.5384(4) 0.0153(11) Uani 1 1 d . . .
O7 O 1.2648(8) 0.5744(6) 0.5824(4) 0.0154(11) Uani 1 1 d . . .
O3 O 0.9180(8) 0.8061(6) 0.2527(4) 0.0177(11) Uani 1 1 d . . .
O5 O 1.4066(7) 0.5986(6) 0.2694(4) 0.0143(10) Uani 1 1 d . . .
O4 O 1.2828(8) 0.9123(6) 0.1919(4) 0.0166(11) Uani 1 1 d . . .
O8 O 1.0680(8) 0.8904(6) 0.6258(4) 0.0156(11) Uani 1 1 d . . .
N7 N 0.7793(9) 0.3108(7) 0.9419(5) 0.0147(12) Uani 1 1 d . . .
N2 N 0.8918(9) 0.6687(7) 0.7546(5) 0.0134(12) Uani 1 1 d . . .
N3 N 0.8432(10) 0.7728(7) 0.8235(5) 0.0162(13) Uani 1 1 d . . .
N4 N 0.7914(9) 0.7110(7) 0.9185(5) 0.0147(12) Uani 1 1 d . . .
C5 C 0.8100(11) 0.5634(8) 0.9042(5) 0.0132(14) Uani 1 1 d . . .
C6 C 0.7718(11) 0.4405(8) 0.9826(6) 0.0148(14) Uani 1 1 d . . .
N11 N 0.7349(10) 0.4689(8) 1.0816(5) 0.0178(13) Uani 1 1 d . . .
C10 C 0.7048(11) 0.3528(9) 1.1491(6) 0.0191(16) Uani 1 1 d . . .
H10 H 0.6765 0.3670 1.2195 0.023 Uiso 1 1 calc R . .
C8 C 0.7551(13) 0.1916(9) 1.0113(6) 0.0220(17) Uani 1 1 d . . .
H8 H 0.7653 0.0966 0.9885 0.026 Uiso 1 1 calc R . .
C9 C 0.7147(12) 0.2121(10) 1.1169(6) 0.0222(17) Uani 1 1 d . . .
H9 H 0.6947 0.1318 1.1650 0.027 Uiso 1 1 calc R . .
O1W O 1.5403(8) 0.7706(6) 0.4008(5) 0.0217(12) Uani 1 1 d . . .
O2W O 0.5880(8) 0.0732(6) 1.3469(4) 0.0207(12) Uani 1 1 d . . .
O3W O 1.6492(8) 0.8679(6) 0.1081(4) 0.0209(12) Uani 1 1 d . . .
U1 U 1.15994(4) 0.69821(3) 0.266887(19) 0.00973(7) Uani 1 1 d . . .
U2 U 1.02657(4) 0.66821(3) 0.555570(19) 0.00858(7) Uani 1 1 d . . .
N1 N 0.8709(10) 0.5354(7) 0.8055(5) 0.0156(13) Uani 1 1 d . . .
O1 O 1.1509(7) 0.8207(5) 0.4131(4) 0.0107(9) Uani 1 1 d . . .
O2 O 1.0613(7) 0.5540(5) 0.4042(4) 0.0111(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 N7 C8 115.5(6) . . ?
C6 N7 U1 119.7(5) . 2_766 ?
C8 N7 U1 124.8(5) . 2_766 ?
N3 N2 N1 107.5(6) . . ?
N3 N2 U2 134.7(5) . . ?
N1 N2 U2 117.7(4) . . ?
N2 N3 N4 110.9(6) . . ?
N3 N4 C5 103.9(6) . . ?
N1 C5 N4 111.4(6) . . ?
N1 C5 C6 120.7(6) . . ?
N4 C5 C6 127.9(6) . . ?
N7 C6 N11 128.3(7) . . ?
N7 C6 C5 113.4(6) . . ?
N11 C6 C5 118.3(7) . . ?
C10 N11 C6 115.7(7) . . ?
N11 C10 C9 121.4(7) . . ?
N7 C8 C9 119.8(7) . . ?
C10 C9 C8 119.2(7) . . ?
O5 U1 O3 174.7(2) . . ?
O5 U1 O2 92.0(2) . . ?
O3 U1 O2 93.1(2) . . ?
O5 U1 O1 90.9(2) . . ?
O3 U1 O1 91.8(2) . . ?
O2 U1 O1 72.84(17) . . ?
O5 U1 O4 85.0(2) . . ?
O3 U1 O4 91.0(2) . . ?
O2 U1 O4 151.06(18) . . ?
O1 U1 O4 78.41(17) . . ?
O5 U1 N1 86.7(2) . 2_766 ?
O3 U1 N1 93.4(2) . 2_766 ?
O2 U1 N1 74.94(19) . 2_766 ?
O1 U1 N1 147.58(18) . 2_766 ?
O4 U1 N1 133.37(19) . 2_766 ?
O5 U1 N7 89.6(2) . 2_766 ?
O3 U1 N7 85.8(2) . 2_766 ?
O2 U1 N7 136.50(18) . 2_766 ?
O1 U1 N7 150.61(17) . 2_766 ?
O4 U1 N7 72.36(18) . 2_766 ?
N1 U1 N7 61.77(19) 2_766 2_766 ?
O5 U1 U2 93.86(17) . . ?
O3 U1 U2 91.04(17) . . ?
O2 U1 U2 35.00(12) . . ?
O1 U1 U2 37.94(12) . . ?
O4 U1 U2 116.35(13) . . ?
N1 U1 U2 109.94(14) 2_766 . ?
N7 U1 U2 170.85(13) 2_766 . ?
O7 U2 O6 173.4(2) . . ?
O7 U2 O2 90.8(2) . 2_766 ?
O6 U2 O2 93.3(2) . 2_766 ?
O7 U2 O2 95.6(2) . . ?
O6 U2 O2 90.6(2) . . ?
O2 U2 O2 71.78(19) 2_766 . ?
O7 U2 O1 91.2(2) . . ?
O6 U2 O1 88.7(2) . . ?
O2 U2 O1 142.18(16) 2_766 . ?
O2 U2 O1 70.43(16) . . ?
O7 U2 O8 85.4(2) . . ?
O6 U2 O8 88.3(2) . . ?
O2 U2 O8 144.79(17) 2_766 . ?
O2 U2 O8 143.41(17) . . ?
O1 U2 O8 72.98(16) . . ?
O7 U2 N2 90.6(2) . . ?
O6 U2 N2 85.4(2) . . ?
O2 U2 N2 75.50(17) 2_766 . ?
O2 U2 N2 146.74(18) . . ?
O1 U2 N2 142.23(17) . . ?
O8 U2 N2 69.58(18) . . ?
O7 U2 U2 93.93(16) . 2_766 ?
O6 U2 U2 92.42(16) . 2_766 ?
O2 U2 U2 36.30(12) 2_766 2_766 ?
O2 U2 U2 35.49(12) . 2_766 ?
O1 U2 U2 105.90(11) . 2_766 ?
O8 U2 U2 178.68(13) . 2_766 ?
N2 U2 U2 111.60(13) . 2_766 ?
O7 U2 U1 96.19(17) . . ?
O6 U2 U1 87.73(16) . . ?
O2 U2 U1 105.41(12) 2_766 . ?
O2 U2 U1 33.64(12) . . ?
O1 U2 U1 36.88(11) . . ?
O8 U2 U1 109.79(12) . . ?
N2 U2 U1 173.10(14) . . ?
U2 U2 U1 69.118(9) 2_766 . ?
C5 N1 N2 106.3(6) . . ?
C5 N1 U1 122.4(5) . 2_766 ?
N2 N1 U1 128.5(4) . 2_766 ?
U1 O1 U2 105.18(18) . . ?
U1 O2 U2 140.4(2) . 2_766 ?
U1 O2 U2 111.4(2) . . ?
U2 O2 U2 108.22(19) 2_766 . ?
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
O6 U2 1.800(5) . ?
O7 U2 1.784(5) . ?
O3 U1 1.790(5) . ?
O5 U1 1.775(5) . ?
O4 U1 2.396(5) . ?
O8 U2 2.442(5) . ?
N7 C6 1.341(9) . ?
N7 C8 1.357(10) . ?
N7 U1 2.713(6) 2_766 ?
N2 N3 1.326(8) . ?
N2 N1 1.342(8) . ?
N2 U2 2.627(6) . ?
N3 N4 1.339(8) . ?
N4 C5 1.345(9) . ?
C5 N1 1.328(9) . ?
C5 C6 1.474(10) . ?
C6 N11 1.327(9) . ?
N11 C10 1.332(10) . ?
C10 C9 1.379(11) . ?
C8 C9 1.394(11) . ?
U1 O2 2.227(5) . ?
U1 O1 2.329(5) . ?
U1 N1 2.520(6) 2_766 ?
U1 N7 2.713(6) 2_766 ?
U1 U2 3.7443(5) . ?
U2 O2 2.261(5) 2_766 ?
U2 O2 2.306(5) . ?
U2 O1 2.385(5) . ?
U2 U2 3.7004(6) 2_766 ?
N1 U1 2.520(6) 2_766 ?
O2 U2 2.261(5) 2_766 ?
