#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:03:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348823.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_4348823
loop_
_publ_author_name
'Falaise, Clément'
'Delille, Jason'
'Volkringer, Christophe'
'Vezin, Hervé'
'Rabu, Pierre'
'Loiseau, Thierry'
_publ_section_title
;
 Series of Hydrated Heterometallic Uranyl-Cobalt(II) Coordination Polymers
 with Aromatic Polycarboxylate Ligands: Formation of U═O-Co Bonding
 upon Dehydration Process.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10453
_journal_page_last               10466
_journal_paper_doi               10.1021/acs.inorgchem.6b01697
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C12 Co O20 U'
_chemical_formula_weight         761.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.9190(10)
_cell_angle_beta                 91.4380(10)
_cell_angle_gamma                103.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   6.30370(10)
_cell_length_b                   8.3564(2)
_cell_length_c                   9.1115(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.531
_cell_volume                     462.018(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12902
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    9.761
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             351
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+1.4110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                2290
_reflns_number_total             2291
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b01697_si_002.cif
_cod_data_source_block           jd
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C12 Co O20 U '
_cod_database_code               4348823
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
O2 O 0.1929(4) 0.1343(3) 0.0773(3) 0.0170(5) Uani 1 1 d .
O6 O 0.2931(4) -0.0991(3) 0.2053(2) 0.0148(4) Uani 1 1 d .
O5 O 0.0212(4) -0.2027(3) 0.3409(3) 0.0181(5) Uani 1 1 d .
O1 O 0.3527(4) 0.2096(3) -0.1187(3) 0.0192(5) Uani 1 1 d .
OU1 O 0.3217(4) -0.1542(3) -0.1255(3) 0.0179(5) Uani 1 1 d .
O3 O 0.4965(4) 0.4386(3) 0.1750(3) 0.0203(5) Uani 1 1 d .
O4 O 0.3524(4) 0.5974(3) 0.3422(3) 0.0221(5) Uani 1 1 d .
C1 C 0.2252(5) 0.2305(4) -0.0183(3) 0.0112(6) Uani 1 1 d .
C3 C 0.1714(5) 0.5085(4) 0.1029(3) 0.0103(5) Uani 1 1 d .
C5 C 0.0613(5) -0.3634(4) 0.1129(3) 0.0103(5) Uani 1 1 d .
C6 C 0.1327(5) -0.2106(4) 0.2294(3) 0.0109(6) Uani 1 1 d .
C2 C 0.1111(5) 0.3718(4) -0.0097(3) 0.0098(5) Uani 1 1 d .
C4 C 0.3500(5) 0.5195(4) 0.2192(3) 0.0130(6) Uani 1 1 d .
OW1 O 0.0387(5) 0.1772(4) 0.3533(3) 0.0277(6) Uani 1 1 d .
OW2 O 0.3349(4) 0.0755(4) 0.5579(3) 0.0322(7) Uani 1 1 d .
OW3 O 0.8010(4) 0.4653(3) 0.3813(3) 0.0259(6) Uiso 1 1 d .
U1 U 0.5000 0.0000 0.0000 0.00931(5) Uani 1 2 d S
Co1 Co 0.0000 0.0000 0.5000 0.00952(11) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
C1 O2 U1 93.79(18) . .
C6 O6 U1 140.2(2) . .
C6 O5 Co1 131.0(2) . .
C1 O1 U1 94.12(18) . .
O1 C1 O2 119.9(3) . .
O1 C1 C2 120.8(3) . .
O2 C1 C2 119.3(3) . .
O1 C1 U1 60.23(16) . .
O2 C1 U1 60.52(16) . .
C2 C1 U1 170.1(2) . .
C5 C3 C2 120.5(3) 1_565 .
C5 C3 C4 118.0(3) 1_565 .
C2 C3 C4 121.4(3) . .
C3 C5 C2 119.8(3) 1_545 2
C3 C5 C6 120.9(3) 1_545 .
C2 C5 C6 119.2(3) 2 .
O5 C6 O6 124.8(3) . .
O5 C6 C5 117.0(3) . .
O6 C6 C5 118.2(3) . .
C3 C2 C5 119.7(3) . 2
C3 C2 C1 120.7(3) . .
C5 C2 C1 119.6(3) 2 .
O4 C4 O3 124.6(3) . .
O4 C4 C3 121.5(3) . .
O3 C4 C3 113.9(3) . .
OU1 U1 OU1 180.0(2) . 2_655
OU1 U1 O6 90.20(10) . 2_655
OU1 U1 O6 89.80(10) 2_655 2_655
OU1 U1 O6 89.80(10) . .
OU1 U1 O6 90.20(10) 2_655 .
O6 U1 O6 180.00(16) 2_655 .
OU1 U1 O1 87.06(10) . .
OU1 U1 O1 92.94(10) 2_655 .
O6 U1 O1 66.08(8) 2_655 .
O6 U1 O1 113.92(8) . .
OU1 U1 O1 92.94(10) . 2_655
OU1 U1 O1 87.06(10) 2_655 2_655
O6 U1 O1 113.92(8) 2_655 2_655
O6 U1 O1 66.08(8) . 2_655
O1 U1 O1 180.00(6) . 2_655
OU1 U1 O2 88.82(10) . 2_655
OU1 U1 O2 91.18(10) 2_655 2_655
O6 U1 O2 63.03(7) 2_655 2_655
O6 U1 O2 116.97(7) . 2_655
O1 U1 O2 128.90(7) . 2_655
O1 U1 O2 51.10(7) 2_655 2_655
OU1 U1 O2 91.18(10) . .
OU1 U1 O2 88.82(10) 2_655 .
O6 U1 O2 116.97(7) 2_655 .
O6 U1 O2 63.03(7) . .
O1 U1 O2 51.10(7) . .
O1 U1 O2 128.90(7) 2_655 .
O2 U1 O2 180.00(5) 2_655 .
OU1 U1 C1 88.43(10) . 2_655
OU1 U1 C1 91.57(10) 2_655 2_655
O6 U1 C1 88.71(8) 2_655 2_655
O6 U1 C1 91.29(8) . 2_655
O1 U1 C1 154.35(8) . 2_655
O1 U1 C1 25.65(8) 2_655 2_655
O2 U1 C1 25.68(8) 2_655 2_655
O2 U1 C1 154.32(8) . 2_655
OU1 U1 C1 91.57(10) . .
OU1 U1 C1 88.43(10) 2_655 .
O6 U1 C1 91.29(8) 2_655 .
O6 U1 C1 88.71(8) . .
O1 U1 C1 25.65(8) . .
O1 U1 C1 154.35(8) 2_655 .
O2 U1 C1 154.32(8) 2_655 .
O2 U1 C1 25.68(8) . .
C1 U1 C1 180.00(8) 2_655 .
OW2 Co1 OW2 180.0 . 2_556
OW2 Co1 O5 95.61(10) . .
OW2 Co1 O5 84.39(10) 2_556 .
OW2 Co1 O5 84.39(10) . 2_556
OW2 Co1 O5 95.61(10) 2_556 2_556
O5 Co1 O5 180.0 . 2_556
OW2 Co1 OW1 89.07(12) . .
OW2 Co1 OW1 90.93(12) 2_556 .
O5 Co1 OW1 96.38(10) . .
O5 Co1 OW1 83.62(10) 2_556 .
OW2 Co1 OW1 90.93(12) . 2_556
OW2 Co1 OW1 89.07(12) 2_556 2_556
O5 Co1 OW1 83.62(10) . 2_556
O5 Co1 OW1 96.38(10) 2_556 2_556
OW1 Co1 OW1 180.000(1) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.254(4) .
O2 U1 2.519(2) .
O6 C6 1.255(4) .
O6 U1 2.437(2) .
O5 C6 1.253(4) .
O5 Co1 2.104(2) .
O1 C1 1.253(4) .
O1 U1 2.513(2) .
OU1 U1 1.760(2) .
O3 C4 1.304(4) .
O4 C4 1.215(4) .
C1 C2 1.511(4) .
C1 U1 2.887(3) .
C3 C5 1.397(4) 1_565
C3 C2 1.400(4) .
C3 C4 1.505(4) .
C5 C3 1.397(4) 1_545
C5 C2 1.402(4) 2
C5 C6 1.516(4) .
C2 C5 1.402(4) 2
OW1 Co1 2.106(3) .
OW2 Co1 2.092(3) .
U1 OU1 1.760(2) 2_655
U1 O6 2.437(2) 2_655
U1 O1 2.513(2) 2_655
U1 O2 2.519(2) 2_655
U1 C1 2.887(3) 2_655
Co1 OW2 2.092(3) 2_556
Co1 O5 2.104(2) 2_556
Co1 OW1 2.106(3) 2_556
