#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:30:27 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037585.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_7037585
loop_
_publ_author_name
'Li, Yuxiang'
'Weng, Zhehui'
'Wang, Yanlong'
'Chen, Lanhua'
'Sheng, Daopeng'
'Diwu, Juan'
'Chai, Zhifang'
'Albrecht-Schmitt, Thomas E'
'Wang, Shuao'
_publ_section_title
;
 Surprising coordination for low-valent actinides resembling uranyl(vi) in
 thorium(iv) organic hybrid layered and framework structures based on a
 graphene-like (6,3) sheet topology.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              918
_journal_page_last               921
_journal_paper_doi               10.1039/c5dt04183j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         Th2(C21H1206N)3(H2O)2
_chemical_formula_sum            'C63 H36 N3 O20 Th2'
_chemical_formula_weight         1619.03
_chemical_melting_point          ?
_chemical_name_common            '4,4',4'-nitrilotribenzoic thorium'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-25 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.8612(19)
_cell_length_b                   24.8612(19)
_cell_length_c                   28.260(4)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.297
_cell_measurement_theta_min      2.713
_cell_volume                     15127(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24919
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.297
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.993
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            claybank
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4650
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+35.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             3751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04183j2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037584--7037586.cif.
;
_cod_database_code               7037585
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Th1 Th 0.6667 0.3333 -0.01223(2) 0.02591(7) Uani 1 3 d S T P
O1 O 0.61050(12) 0.38978(11) -0.05093(9) 0.0484(6) Uani 1 1 d . . .
C3 C 0.65485(16) 0.50075(16) -0.05072(13) 0.0402(8) Uani 1 1 d . . .
C1 C 0.65348(16) 0.61110(17) -0.07154(15) 0.0511(11) Uani 1 1 d . . .
C9 C 0.65703(17) 0.44269(16) -0.04123(12) 0.0403(8) Uani 1 1 d . . .
N1 N 0.65388(16) 0.6667 -0.0833 0.0605(14) Uani 1 2 d S T P
C2 C 0.70427(16) 0.61315(16) -0.04778(15) 0.0526(10) Uani 1 1 d . . .
H2A H 0.7383 0.6520 -0.0383 0.063 Uiso 1 1 calc R U .
C6 C 0.70469(17) 0.55828(16) -0.03808(14) 0.0485(9) Uani 1 1 d . . .
H6A H 0.7396 0.5603 -0.0226 0.058 Uiso 1 1 calc R U .
C5 C 0.60260(18) 0.55327(18) -0.08258(17) 0.0640(13) Uani 1 1 d . . .
H5A H 0.5673 0.5511 -0.0975 0.077 Uiso 1 1 calc R U .
C7 C 0.59620(19) 0.6667 -0.0833 0.0508(15) Uani 1 2 d S T P
C4 C 0.60293(18) 0.49873(17) -0.07205(15) 0.0578(11) Uani 1 1 d . . .
H4A H 0.5676 0.4597 -0.0794 0.069 Uiso 1 1 calc R U .
C8 C 0.55899(17) 0.64881(19) -0.04314(15) 0.0593(12) Uani 1 1 d . . .
H8A H 0.5721 0.6368 -0.0155 0.071 Uiso 1 1 calc R U .
O2 O 0.70557(12) 0.44675(11) -0.02334(10) 0.0498(7) Uani 1 1 d . . .
C11 C 0.48318(18) 0.6667 -0.0833 0.0371(11) Uani 1 2 d S T P
C10 C 0.50258(17) 0.64836(18) -0.04292(14) 0.0523(10) Uani 1 1 d . . .
H10A H 0.4773 0.6356 -0.0153 0.063 Uiso 1 1 calc R U .
C12 C 0.42288(16) 0.6667 -0.0833 0.0298(10) Uani 1 2 d S T P
O3 O 0.38812(10) 0.64411(10) -0.04766(8) 0.0355(5) Uani 1 1 d . . .
O5 O 0.6667 0.3333 -0.10313(19) 0.0737(16) Uani 1 3 d S T 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'
N N 0.0061 0.0033 '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
O3 Th1 O3 76.05(8) 20 21_655
O3 Th1 O3 76.05(8) 20 19_665
O3 Th1 O3 76.05(8) 21_655 19_665
O3 Th1 O2 72.62(8) 20 3_665
O3 Th1 O2 76.74(8) 21_655 3_665
O3 Th1 O2 142.45(9) 19_665 3_665
O3 Th1 O2 76.74(8) 20 2_655
O3 Th1 O2 142.45(9) 21_655 2_655
O3 Th1 O2 72.62(8) 19_665 2_655
O2 Th1 O2 118.45(3) 3_665 2_655
O3 Th1 O2 142.45(9) 20 .
O3 Th1 O2 72.62(8) 21_655 .
O3 Th1 O2 76.74(8) 19_665 .
O2 Th1 O2 118.45(3) 3_665 .
O2 Th1 O2 118.45(3) 2_655 .
O3 Th1 O5 134.66(5) 20 .
O3 Th1 O5 134.66(5) 21_655 .
O3 Th1 O5 134.66(5) 19_665 .
O2 Th1 O5 82.79(7) 3_665 .
O2 Th1 O5 82.79(7) 2_655 .
O2 Th1 O5 82.79(7) . .
O3 Th1 O1 70.05(8) 20 2_655
O3 Th1 O1 137.41(8) 21_655 2_655
O3 Th1 O1 118.16(7) 19_665 2_655
O2 Th1 O1 69.17(8) 3_665 2_655
O2 Th1 O1 50.41(8) 2_655 2_655
O2 Th1 O1 146.93(9) . 2_655
O5 Th1 O1 65.72(6) . 2_655
O3 Th1 O1 118.16(7) 20 3_665
O3 Th1 O1 70.05(8) 21_655 3_665
O3 Th1 O1 137.41(8) 19_665 3_665
O2 Th1 O1 50.42(8) 3_665 3_665
O2 Th1 O1 146.93(9) 2_655 3_665
O2 Th1 O1 69.16(8) . 3_665
O5 Th1 O1 65.72(6) . 3_665
O1 Th1 O1 104.27(7) 2_655 3_665
O3 Th1 O1 137.41(8) 20 .
O3 Th1 O1 118.16(7) 21_655 .
O3 Th1 O1 70.05(8) 19_665 .
O2 Th1 O1 146.93(9) 3_665 .
O2 Th1 O1 69.17(8) 2_655 .
O2 Th1 O1 50.42(8) . .
O5 Th1 O1 65.72(6) . .
O1 Th1 O1 104.26(7) 2_655 .
O1 Th1 O1 104.26(7) 3_665 .
O3 Th1 C9 70.49(8) 20 2_655
O3 Th1 C9 146.53(9) 21_655 2_655
O3 Th1 C9 94.79(9) 19_665 2_655
O2 Th1 C9 93.81(9) 3_665 2_655
O2 Th1 C9 25.00(9) 2_655 2_655
O2 Th1 C9 137.36(9) . 2_655
O5 Th1 C9 73.93(7) . 2_655
O1 Th1 C9 25.46(8) 2_655 2_655
O1 Th1 C9 127.60(9) 3_665 2_655
O1 Th1 C9 87.21(8) . 2_655
O3 Th1 C9 146.53(9) 20 .
O3 Th1 C9 94.79(9) 21_655 .
O3 Th1 C9 70.49(8) 19_665 .
O2 Th1 C9 137.36(9) 3_665 .
O2 Th1 C9 93.81(9) 2_655 .
O2 Th1 C9 25.00(9) . .
O5 Th1 C9 73.93(7) . .
O1 Th1 C9 127.60(9) 2_655 .
O1 Th1 C9 87.21(8) 3_665 .
O1 Th1 C9 25.47(8) . .
C9 Th1 C9 112.65(6) 2_655 .
C9 O1 Th1 90.6(2) . .
C6 C3 C4 118.5(3) . .
C6 C3 C9 120.2(3) . .
C4 C3 C9 121.3(3) . .
C2 C1 C5 118.6(3) . .
C2 C1 N1 120.5(3) . .
C5 C1 N1 120.9(3) . .
O2 C9 O1 120.4(3) . .
O2 C9 C3 119.2(3) . .
O1 C9 C3 120.4(3) . .
O2 C9 Th1 56.69(17) . .
O1 C9 Th1 63.90(18) . .
C3 C9 Th1 173.8(3) . .
C7 N1 C1 118.7(2) . 11_564
C7 N1 C1 118.7(2) . .
C1 N1 C1 122.5(4) 11_564 .
C6 C2 C1 120.2(3) . .
C2 C6 C3 121.1(3) . .
C1 C5 C4 120.8(4) . .
C8 C7 C8 119.2(5) . 11_564
C8 C7 N1 120.4(2) . .
C8 C7 N1 120.4(2) 11_564 .
C5 C4 C3 120.7(4) . .
C10 C8 C7 120.8(4) . .
C9 O2 Th1 98.3(2) . .
C10 C11 C10 119.1(4) 11_564 .
C10 C11 C12 120.4(2) 11_564 .
C10 C11 C12 120.4(2) . .
C8 C10 C11 120.1(4) . .
O3 C12 O3 124.9(4) 11_564 .
O3 C12 C11 117.56(19) 11_564 .
O3 C12 C11 117.6(2) . .
C12 O3 Th1 143.07(18) . 19_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O3 2.408(2) 20
Th1 O3 2.408(2) 21_655
Th1 O3 2.408(2) 19_665
Th1 O2 2.501(2) 3_665
Th1 O2 2.501(2) 2_655
Th1 O2 2.501(2) .
Th1 O5 2.569(5) .
Th1 O1 2.660(2) 2_655
Th1 O1 2.660(2) 3_665
Th1 O1 2.660(2) .
Th1 C9 2.962(3) 2_655
Th1 C9 2.962(3) .
O1 C9 1.274(4) .
C3 C6 1.392(5) .
C3 C4 1.403(5) .
C3 C9 1.495(4) .
C1 C2 1.408(5) .
C1 C5 1.395(5) .
C1 N1 1.416(4) .
C9 O2 1.265(4) .
N1 C7 1.434(6) .
N1 C1 1.416(4) 11_564
C2 C6 1.397(5) .
C5 C4 1.392(5) .
C7 C8 1.390(4) .
C7 C8 1.390(4) 11_564
C8 C10 1.397(5) .
C11 C10 1.401(4) 11_564
C11 C10 1.401(4) .
C11 C12 1.499(6) .
C12 O3 1.262(3) 11_564
C12 O3 1.262(3) .
O3 Th1 2.408(2) 19_665
