#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342379.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_4342379
loop_
_publ_author_name
'Falaise, Clément'
'Charles, Jean-Sébastien'
'Volkringer, Christophe'
'Loiseau, Thierry'
_publ_section_title
;
 Thorium Terephthalates Coordination Polymers Synthesized in Solvothermal
 DMF/H2O System.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2235
_journal_paper_doi               10.1021/ic502725y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C16 H8 O8 Th'
_chemical_formula_weight         560.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5931(2)
_cell_length_b                   18.0521(3)
_cell_length_c                   9.1948(2)
_cell_measurement_reflns_used    8166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.235
_cell_measurement_theta_min      2.2355
_cell_volume                     1751.62(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15549
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    8.552
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0141
_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)+(0.0332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                2091
_reflns_number_total             2193
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502725y_si_003.cif
_cod_data_source_block           thbdc
_cod_depositor_comments          'Adding full bibliography for 4342379.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O12B O 0.8095(3) 0.52883(16) 0.7669(4) 0.0232(7) Uani 1 1 d .
O11B O 0.8376(3) 0.56528(17) 1.0110(3) 0.0216(6) Uani 1 1 d .
O11A O 1.0967(3) 0.37727(16) 0.6728(4) 0.0255(7) Uani 1 1 d .
O12A O 0.9373(3) 0.58033(16) 0.5663(4) 0.0270(7) Uani 1 1 d .
C1A C 1.1081(4) 0.3725(2) 0.5442(5) 0.0179(8) Uani 1 1 d .
C2A C 1.1812(4) 0.3087(2) 0.5209(5) 0.0211(8) Uani 1 1 d .
C3A C 1.2485(5) 0.2625(2) 0.6481(5) 0.0311(11) Uani 1 1 d .
H3A H 1.2472 0.2707 0.7473 0.037 Uiso 1 1 calc R
C1B C 0.7698(3) 0.5539(2) 0.8648(4) 0.0156(7) Uani 1 1 d .
C2B C 0.6309(3) 0.5689(2) 0.8052(5) 0.0169(8) Uani 1 1 d .
C4A C 1.1826(5) 0.2957(2) 0.3725(5) 0.0290(10) Uani 1 1 d .
H4A H 1.1368 0.3264 0.2866 0.035 Uiso 1 1 calc R
C4B C 0.5557(4) 0.5721(3) 0.6427(5) 0.0271(10) Uani 1 1 d .
H4B H 0.5930 0.5733 0.5706 0.033 Uiso 1 1 calc R
C3B C 0.5757(4) 0.5733(3) 0.9129(5) 0.0273(10) Uani 1 1 d .
H3B H 0.6261 0.5772 1.0218 0.033 Uiso 1 1 calc R
Th1 Th 1.0000 0.481313(8) 0.7500 0.00904(7) 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
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'
Th Th -7.2400 8.8979 '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
C1B O12B Th1 141.9(3) . .
C1B O11B Th1 146.4(3) . 5_767
C1A O11A Th1 124.9(3) . .
C1A O12A Th1 172.2(3) 5_766 .
O11A C1A O12A 123.1(4) . 5_766
O11A C1A C2A 118.5(3) . .
O12A C1A C2A 118.4(4) 5_766 .
C3A C2A C4A 119.7(4) . .
C3A C2A C1A 119.8(4) . .
C4A C2A C1A 120.5(4) . .
C4A C3A C2A 119.9(4) 7_756 .
O12B C1B O11B 124.9(3) . .
O12B C1B C2B 117.5(3) . .
O11B C1B C2B 117.5(3) . .
C4B C2B C3B 119.8(4) . .
C4B C2B C1B 120.3(4) . .
C3B C2B C1B 119.7(3) . .
C3A C4A C2A 120.4(4) 7_756 .
C2B C4B C3B 120.2(4) . 2_656
C2B C3B C4B 119.7(4) . 2_656
O12A Th1 O12A 81.40(16) 2_756 .
O12A Th1 O11B 145.22(11) 2_756 6_565
O12A Th1 O11B 73.43(11) . 6_565
O12A Th1 O11B 73.43(11) 2_756 5_767
O12A Th1 O11B 145.22(11) . 5_767
O11B Th1 O11B 138.58(15) 6_565 5_767
O12A Th1 O12B 76.10(11) 2_756 2_756
O12A Th1 O12B 72.89(11) . 2_756
O11B Th1 O12B 117.25(11) 6_565 2_756
O11B Th1 O12B 77.96(10) 5_767 2_756
O12A Th1 O12B 72.89(11) 2_756 .
O12A Th1 O12B 76.10(11) . .
O11B Th1 O12B 77.96(10) 6_565 .
O11B Th1 O12B 117.25(11) 5_767 .
O12B Th1 O12B 138.71(15) 2_756 .
O12A Th1 O11A 138.58(11) 2_756 .
O12A Th1 O11A 114.70(10) . .
O11B Th1 O11A 75.06(10) 6_565 .
O11B Th1 O11A 73.33(10) 5_767 .
O12B Th1 O11A 73.39(11) 2_756 .
O12B Th1 O11A 145.98(11) . .
O12A Th1 O11A 114.70(10) 2_756 2_756
O12A Th1 O11A 138.58(11) . 2_756
O11B Th1 O11A 73.33(10) 6_565 2_756
O11B Th1 O11A 75.06(10) 5_767 2_756
O12B Th1 O11A 145.98(11) 2_756 2_756
O12B Th1 O11A 73.39(11) . 2_756
O11A Th1 O11A 79.28(15) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O12B C1B 1.253(5) .
O12B Th1 2.433(3) .
O11B C1B 1.261(5) .
O11B Th1 2.379(3) 5_767
O11A C1A 1.245(5) .
O11A Th1 2.439(3) .
O12A C1A 1.262(5) 5_766
O12A Th1 2.358(3) .
C1A O12A 1.262(5) 5_766
C1A C2A 1.497(5) .
C2A C3A 1.384(6) .
C2A C4A 1.392(6) .
C3A C4A 1.380(6) 7_756
C1B C2B 1.495(5) .
C2B C4B 1.385(5) .
C2B C3B 1.387(6) .
C4A C3A 1.380(6) 7_756
C4B C3B 1.391(5) 2_656
C3B C4B 1.391(5) 2_656
Th1 O12A 2.358(3) 2_756
Th1 O11B 2.379(3) 6_565
Th1 O11B 2.379(3) 5_767
Th1 O12B 2.433(3) 2_756
Th1 O11A 2.439(3) 2_756
