#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:01:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348819.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_4348819
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 U2'
_chemical_formula_weight         999.11
_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                103.824(4)
_cell_angle_beta                 94.823(4)
_cell_angle_gamma                102.719(4)
_cell_formula_units_Z            1
_cell_length_a                   6.8061(6)
_cell_length_b                   8.2468(7)
_cell_length_c                   9.0956(8)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.525
_cell_measurement_theta_min      3.015
_cell_volume                     478.51(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13410
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    17.847
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             443
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0187P)²+0.5105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                2654
_reflns_number_total             2845
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b01697_si_006.cif
_cod_data_source_block           compound1a180
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 Co O20 U2 '
_cod_database_code               4348819
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
Co1 Co 0.0000 1.0000 0.0000 0.01150(12) Uani 1 2 d S
OU2 O 0.0760(3) 0.7964(3) 0.0937(3) 0.0126(4) Uani 1 1 d .
OU1 O 0.1410(4) 0.7090(3) 0.4559(3) 0.0175(5) Uani 1 1 d .
O6 O 0.2444(3) 0.5269(3) 0.1377(3) 0.0143(5) Uani 1 1 d .
O4 O -0.2034(3) 0.8068(3) 0.3099(3) 0.0148(5) Uani 1 1 d .
O1 O 0.2143(4) 1.0470(3) 0.3760(3) 0.0147(5) Uani 1 1 d .
O3 O 0.4845(3) 0.8391(3) 0.3082(3) 0.0154(5) Uani 1 1 d .
O5 O -0.1373(4) 0.4667(3) 0.1990(3) 0.0267(6) Uani 1 1 d .
O2 O 0.1174(4) 1.1801(3) 0.2056(3) 0.0164(5) Uani 1 1 d .
O8 O -0.2841(4) 0.9715(3) 0.0683(3) 0.0215(5) Uani 1 1 d .
C1 C 0.2211(4) 1.1780(4) 0.3250(3) 0.0097(6) Uani 1 1 d .
O7 O 0.4602(4) 0.3608(3) 0.0863(3) 0.0168(5) Uani 1 1 d .
C4 C 0.6199(4) 0.7707(4) 0.3475(3) 0.0090(5) Uani 1 1 d .
C6 C 0.3654(4) 1.3432(4) 0.4159(3) 0.0094(6) Uani 1 1 d .
C3 C 0.5642(4) 0.6318(4) 0.4291(3) 0.0092(5) Uani 1 1 d .
C2 C 0.4322(4) 0.4750(4) 0.3452(4) 0.0094(6) Uani 1 1 d .
C5 C 0.3735(4) 0.4486(4) 0.1755(4) 0.0100(6) Uani 1 1 d .
U1 U 0.112871(16) 0.748194(13) 0.274960(12) 0.00826(4) 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'
O O 0.0106 0.0060 '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'
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
O2 Co1 O2 180.00(12) . 2_575
O2 Co1 O8 91.20(10) . 2_575
O2 Co1 O8 88.80(10) 2_575 2_575
O2 Co1 O8 88.80(10) . .
O2 Co1 O8 91.20(10) 2_575 .
O8 Co1 O8 180.0 2_575 .
O2 Co1 OU2 90.65(9) . .
O2 Co1 OU2 89.35(9) 2_575 .
O8 Co1 OU2 85.49(9) 2_575 .
O8 Co1 OU2 94.51(9) . .
O2 Co1 OU2 89.35(9) . 2_575
O2 Co1 OU2 90.65(9) 2_575 2_575
O8 Co1 OU2 94.51(9) 2_575 2_575
O8 Co1 OU2 85.49(9) . 2_575
OU2 Co1 OU2 180.0 . 2_575
U1 OU2 Co1 139.47(12) . .
C5 O6 U1 133.2(2) . .
C4 O4 U1 151.8(2) 1_455 .
C1 O1 U1 136.2(2) . .
C4 O3 U1 132.2(2) . .
C1 O2 Co1 133.7(2) . .
O2 C1 O1 125.3(3) . .
O2 C1 C6 117.7(3) . .
O1 C1 C6 116.9(3) . .
O3 C4 O4 121.3(3) . 1_655
O3 C4 C3 118.5(3) . .
O4 C4 C3 120.0(3) 1_655 .
C2 C6 C3 119.3(3) 1_565 2_676
C2 C6 C1 119.7(3) 1_565 .
C3 C6 C1 121.0(3) 2_676 .
C2 C3 C6 120.1(3) . 2_676
C2 C3 C4 117.5(3) . .
C6 C3 C4 122.4(3) 2_676 .
C3 C2 C6 120.6(3) . 1_545
C3 C2 C5 118.2(3) . .
C6 C2 C5 121.1(3) 1_545 .
O7 C5 O6 125.5(3) . .
O7 C5 C2 118.1(3) . .
O6 C5 C2 116.3(3) . .
OU1 U1 OU2 176.88(10) . .
OU1 U1 O1 93.00(10) . .
OU2 U1 O1 85.01(9) . .
OU1 U1 O4 91.28(10) . .
OU2 U1 O4 86.01(9) . .
O1 U1 O4 80.02(8) . .
OU1 U1 O6 98.88(10) . .
OU2 U1 O6 84.19(9) . .
O1 U1 O6 138.35(8) . .
O4 U1 O6 138.85(8) . .
OU1 U1 O3 86.51(10) . .
OU2 U1 O3 95.11(9) . .
O1 U1 O3 71.31(8) . .
O4 U1 O3 151.07(8) . .
O6 U1 O3 69.77(8) . .
OU1 U1 O5 85.08(11) . .
OU2 U1 O5 95.65(10) . .
O1 U1 O5 153.95(9) . .
O4 U1 O5 74.06(8) . .
O6 U1 O5 67.31(8) . .
O3 U1 O5 134.25(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.059(2) .
Co1 O2 2.059(2) 2_575
Co1 O8 2.062(3) 2_575
Co1 O8 2.062(3) .
Co1 OU2 2.192(2) .
Co1 OU2 2.192(2) 2_575
OU2 U1 1.796(2) .
OU1 U1 1.754(2) .
O6 C5 1.269(4) .
O6 U1 2.347(2) .
O4 C4 1.270(4) 1_455
O4 U1 2.339(2) .
O1 C1 1.267(4) .
O1 U1 2.336(2) .
O3 C4 1.251(4) .
O3 U1 2.445(2) .
O5 U1 2.462(2) .
O2 C1 1.251(4) .
C1 C6 1.497(4) .
O7 C5 1.232(4) .
C4 O4 1.270(4) 1_655
C4 C3 1.506(4) .
C6 C2 1.403(4) 1_565
C6 C3 1.401(4) 2_676
C3 C2 1.401(4) .
C3 C6 1.401(4) 2_676
C2 C6 1.403(4) 1_545
C2 C5 1.513(4) .
