#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:02:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348822.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_4348822
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 O26 U2'
_chemical_formula_weight         1095.11
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.411(2)
_cell_angle_beta                 90.800(2)
_cell_angle_gamma                108.870(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8850(3)
_cell_length_b                   8.5229(4)
_cell_length_c                   11.3840(5)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.495
_cell_measurement_theta_min      2.539
_cell_volume                     628.59(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0225
_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       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16305
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    13.617
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             491
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0255P)²+0.7331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0457
_reflns_d_resolution_high        0.6999
_reflns_number_gt                3520
_reflns_number_total             3827
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b01697_si_005.cif
_cod_data_source_block           essai
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348822
_shelx_title                     ' shelx'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            206.88
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
U1 U 0.342966(14) 0.169883(11) 0.329208(8) 0.01169(4) Uani 1 1 d .
Co1 Co 0.0000 0.5000 0.0000 0.02204(12) Uani 1 2 d S
O6 O 0.9718(3) 0.0904(3) 0.3467(2) 0.0190(4) Uani 1 1 d .
OU1 O 0.3780(4) 0.2801(3) 0.4714(2) 0.0256(5) Uani 1 1 d .
OU2 O 0.3083(4) 0.0617(3) 0.1865(2) 0.0269(5) Uani 1 1 d .
OW1 O 0.6081(4) 0.4133(4) 0.2706(4) 0.0563(10) Uani 1 1 d .
O1 O 0.2409(4) -0.0836(3) 0.4105(2) 0.0210(4) Uani 1 1 d .
O5 O 0.6612(3) 0.1124(3) 0.3434(2) 0.0187(4) Uani 1 1 d .
OW4 O 0.7234(5) 0.7561(4) 0.2441(3) 0.0504(8) Uiso 1 1 d .
O4 O 0.2085(3) 0.3549(3) 0.22965(18) 0.0204(4) Uani 1 1 d .
OW2 O -0.2113(6) 0.6279(5) 0.0207(3) 0.0551(9) Uani 1 1 d .
O3 O -0.0247(3) 0.4687(3) 0.18059(18) 0.0199(4) Uani 1 1 d .
C2 C 0.8836(4) 0.3684(3) 0.5609(2) 0.0108(5) Uani 1 1 d .
O2 O 0.3292(4) -0.2634(3) 0.28419(19) 0.0230(5) Uani 1 1 d .
C3 C 0.9529(4) 0.5315(3) 0.6161(2) 0.0101(5) Uani 1 1 d .
OW3 O 0.2452(5) 0.7198(4) 0.0416(2) 0.0489(8) Uani 1 1 d .
C1 C 0.2404(4) -0.2291(3) 0.3712(2) 0.0128(5) Uani 1 1 d .
C6 C 0.8475(4) 0.1662(3) 0.3764(2) 0.0113(5) Uani 1 1 d .
C4 C 0.0838(4) 0.4312(3) 0.2548(2) 0.0119(5) Uani 1 1 d .
C5 C 0.9306(4) 0.3376(3) 0.4442(2) 0.0097(4) Uani 1 1 d .
OW5 O 0.1363(17) 0.9620(12) -0.0647(9) 0.082(3) Uiso 0.50 1 d P
OW6 O 0.2680(15) 0.9777(11) -0.0757(8) 0.073(2) Uiso 0.50 1 d P
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'
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
OU2 U1 OU1 179.42(10) . .
OU2 U1 O1 89.76(10) . .
OU1 U1 O1 90.81(10) . .
OU2 U1 O5 86.34(10) . .
OU1 U1 O5 93.88(10) . .
O1 U1 O5 78.27(8) . .
OU2 U1 O4 82.31(9) . .
OU1 U1 O4 97.17(9) . .
O1 U1 O4 142.13(8) . .
O5 U1 O4 137.43(7) . .
OU2 U1 O6 90.61(10) . 1_455
OU1 U1 O6 89.45(10) . 1_455
O1 U1 O6 73.24(8) . 1_455
O5 U1 O6 151.36(7) . 1_455
O4 U1 O6 69.90(8) . 1_455
OU2 U1 OW1 93.50(14) . .
OU1 U1 OW1 86.05(13) . .
O1 U1 OW1 151.43(9) . .
O5 U1 OW1 73.63(8) . .
O4 U1 OW1 66.34(9) . .
O6 U1 OW1 135.01(9) 1_455 .
OW3 Co1 OW3 180.00(15) 2_565 .
OW3 Co1 OW2 88.67(16) 2_565 .
OW3 Co1 OW2 91.33(16) . .
OW3 Co1 OW2 91.33(16) 2_565 2_565
OW3 Co1 OW2 88.67(16) . 2_565
OW2 Co1 OW2 180.0 . 2_565
OW3 Co1 O3 90.49(10) 2_565 .
OW3 Co1 O3 89.51(10) . .
OW2 Co1 O3 87.23(10) . .
OW2 Co1 O3 92.77(10) 2_565 .
OW3 Co1 O3 89.51(10) 2_565 2_565
OW3 Co1 O3 90.49(10) . 2_565
OW2 Co1 O3 92.77(10) . 2_565
OW2 Co1 O3 87.23(10) 2_565 2_565
O3 Co1 O3 180.0 . 2_565
C6 O6 U1 135.32(18) . 1_655
C1 O1 U1 132.16(18) . .
C6 O5 U1 146.88(18) . .
C4 O4 U1 134.82(18) . .
C4 O3 Co1 133.49(19) . .
C5 C2 C3 119.4(2) . .
C5 C2 C1 121.3(2) . 2_656
C3 C2 C1 119.4(2) . 2_656
C2 C3 C5 120.6(2) . 2_766
C2 C3 C4 121.0(2) . 2_666
C5 C3 C4 118.3(2) 2_766 2_666
O2 C1 O1 126.0(3) . .
O2 C1 C2 118.7(2) . 2_656
O1 C1 C2 115.3(2) . 2_656
O6 C6 O5 122.7(3) . .
O6 C6 C5 118.6(2) . .
O5 C6 C5 118.4(2) . .
O3 C4 O4 124.5(3) . .
O3 C4 C3 116.8(2) . 2_666
O4 C4 C3 118.4(2) . 2_666
C2 C5 C3 120.0(2) . 2_766
C2 C5 C6 122.0(2) . .
C3 C5 C6 117.8(2) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 OU2 1.763(2) .
U1 OU1 1.766(2) .
U1 O1 2.330(2) .
U1 O5 2.402(2) .
U1 O4 2.425(2) .
U1 O6 2.439(2) 1_455
U1 OW1 2.434(3) .
Co1 OW3 2.085(3) 2_565
Co1 OW3 2.085(3) .
Co1 OW2 2.085(3) .
Co1 OW2 2.085(3) 2_565
Co1 O3 2.100(2) .
Co1 O3 2.100(2) 2_565
O6 C6 1.261(3) .
O6 U1 2.439(2) 1_655
O1 C1 1.277(3) .
O5 C6 1.253(3) .
O4 C4 1.255(3) .
O3 C4 1.250(3) .
C2 C5 1.392(4) .
C2 C3 1.397(4) .
C2 C1 1.507(4) 2_656
O2 C1 1.233(3) .
C3 C5 1.393(3) 2_766
C3 C4 1.517(4) 2_666
C1 C2 1.507(4) 2_656
C6 C5 1.514(4) .
C4 C3 1.517(4) 2_666
C5 C3 1.393(3) 2_766
OW5 OW6 0.886(11) .
