#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506789.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_4506789
loop_
_publ_author_name
'Mihalcea, Ionut'
'Henry, Natacha'
'Bousquet, Till'
'Volkringer, Christophe'
'Loiseau, Thierry'
_publ_section_title
;
 Six-Fold Coordinated Uranyl Cations in Extended Coordination Polymers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4641
_journal_paper_doi               10.1021/cg300853f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         '1(U O2 2+).  4(C14 O4 H8 2-) '
_chemical_formula_sum            'C14 H8 O6 U'
_chemical_formula_weight         510.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0105(2)
_cell_length_b                   14.4741(3)
_cell_length_c                   5.30670(10)
_cell_measurement_reflns_used    4520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.920
_cell_measurement_theta_min      2.716
_cell_volume                     673.35(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11277
_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    12.077
_exptl_absorpt_correction_T_max  0.5167
_exptl_absorpt_correction_T_min  0.1522
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0219
_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)+(0.0248P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                1125
_reflns_number_total             1143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300853f_si_002.cif
_cod_data_source_block           ubp001
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4506789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
U1 U 0.0000 0.5000 0.0000 0.02348(8) Uani 1 4 d S
O11 O 0.0330(4) 0.38956(19) 0.3163(6) 0.0579(9) Uani 1 1 d .
O1U O 0.1962(5) 0.5000 0.0177(8) 0.0562(11) Uani 1 2 d S
C2 C 0.0000 0.2449(3) 0.5000 0.0265(8) Uani 1 2 d S
C5 C 0.0000 0.0512(3) 0.5000 0.0262(8) Uani 1 2 d S
C1 C 0.0000 0.3476(3) 0.5000 0.0277(8) Uani 1 2 d S
C4 C 0.0708(7) 0.1010(3) 0.3409(10) 0.0632(15) Uani 1 1 d .
H4 H 0.1210 0.0697 0.2322 0.076 Uiso 1 1 calc R
C3 C 0.0694(7) 0.1966(3) 0.3383(10) 0.0629(15) Uani 1 1 d .
H3 H 0.1163 0.2283 0.2252 0.075 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.03677(13) 0.01522(10) 0.02253(11) 0.000 0.01520(9) 0.000
O11 0.115(3) 0.0277(13) 0.0408(14) 0.0141(11) 0.0388(16) 0.0185(15)
O1U 0.042(2) 0.086(3) 0.045(2) 0.000 0.0199(18) 0.000
C2 0.032(2) 0.0222(19) 0.0245(19) 0.000 0.0047(16) 0.000
C5 0.031(2) 0.024(2) 0.0234(18) 0.000 0.0064(16) 0.000
C1 0.039(2) 0.0215(19) 0.0228(18) 0.000 0.0071(17) 0.000
C4 0.112(4) 0.0275(18) 0.076(3) 0.0147(19) 0.074(3) 0.024(2)
C3 0.115(4) 0.0253(17) 0.073(3) 0.0191(18) 0.073(3) 0.019(2)
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'
U U -9.6767 9.6646 '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
O1U U1 O1U 180.0 . 5_565
O1U U1 O11 90.13(14) . 6_565
O1U U1 O11 89.87(14) 5_565 6_565
O1U U1 O11 89.87(14) . 2
O1U U1 O11 90.13(14) 5_565 2
O11 U1 O11 180.00(10) 6_565 2
O1U U1 O11 89.87(14) . 5_565
O1U U1 O11 90.13(14) 5_565 5_565
O11 U1 O11 91.31(15) 6_565 5_565
O11 U1 O11 88.69(15) 2 5_565
O1U U1 O11 90.13(14) . .
O1U U1 O11 89.87(14) 5_565 .
O11 U1 O11 88.69(15) 6_565 .
O11 U1 O11 91.31(15) 2 .
O11 U1 O11 180.0 5_565 .
C1 O11 U1 154.7(3) . .
C3 C2 C3 118.4(4) . 2_556
C3 C2 C1 120.8(2) . .
C3 C2 C1 120.8(2) 2_556 .
C4 C5 C4 116.7(4) . 2_556
C4 C5 C5 121.6(2) . 5_556
C4 C5 C5 121.6(2) 2_556 5_556
O11 C1 O11 121.4(4) . 2_556
O11 C1 C2 119.3(2) . .
O11 C1 C2 119.3(2) 2_556 .
C5 C4 C3 121.8(4) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C2 C3 C4 120.6(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1U 1.748(4) .
U1 O1U 1.748(4) 5_565
U1 O11 2.287(3) 6_565
U1 O11 2.287(3) 2
U1 O11 2.287(3) 5_565
U1 O11 2.287(3) .
O11 C1 1.242(3) .
C2 C3 1.366(4) .
C2 C3 1.366(4) 2_556
C2 C1 1.486(6) .
C5 C4 1.374(4) .
C5 C4 1.374(4) 2_556
C5 C5 1.483(9) 5_556
C1 O11 1.242(3) 2_556
C4 C3 1.383(5) .
C4 H4 0.9300 .
C3 H3 0.9300 .
