#------------------------------------------------------------------------------
#$Date: 2016-12-21 20:44:41 +0200 (Wed, 21 Dec 2016) $
#$Revision: 189310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/99/7029949.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_7029949
loop_
_publ_author_name
'Hennig, Christoph'
'Takao, Shinobu'
'Takao, Koichiro'
'Weiss, Stephan'
'Kraus, Werner'
'Emmerling, Franziska'
'Scheinost, Andreas C.'
_publ_section_title
;
 Structure and stability range of a hexanuclear Th(IV)-glycine complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12818
_journal_page_last               12823
_journal_paper_doi               10.1039/c2dt31367g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C6 H23 Cl4 N3 O26 Th'
_chemical_formula_weight         921.07
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.882(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.447(2)
_cell_length_b                   23.764(11)
_cell_length_c                   20.260(9)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.64
_cell_volume                     2621.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21140
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.211
_exptl_absorpt_correction_T_max  0.3062
_exptl_absorpt_correction_T_min  0.1971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2001)
Merging R(int) = 0.0956 before correction
Merging R(int) = 0.0728 after correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.717
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                5429
_reflns_number_total             7635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31367g.txt
_cod_data_source_block           2_CCDC_873724
_cod_depositor_comments
;
 Marking attached hydrogen atoms after consulting the orginal publication.

 Antanas Vaitkus,
 2016-12-21

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2621(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7029949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_attached_hydrogens
Th1 Th 0.21466(4) 0.182669(10) 0.692975(11) 0.02576(8) Uani 1 1 d . 0
N1 N 0.615(2) 0.3772(4) 0.7240(7) 0.125(5) Uani 1 1 d . 0
H1A H 0.6763 0.4118 0.7263 0.188 Uiso 1 1 calc R 0
H1B H 0.5376 0.3695 0.7610 0.188 Uiso 1 1 calc R 0
H1C H 0.5095 0.3746 0.6897 0.188 Uiso 1 1 calc R 0
N2 N -0.1596(13) 0.0994(3) 0.4872(3) 0.0476(16) Uani 1 1 d . 0
H2A H -0.0261 0.1011 0.5136 0.057 Uiso 1 1 calc R 0
H2B H -0.1308 0.1168 0.4494 0.057 Uiso 1 1 calc R 0
H2C H -0.1972 0.0635 0.4790 0.057 Uiso 1 1 calc R 0
N3 N -0.3732(14) 0.1073(3) 0.8993(3) 0.0539(19) Uani 1 1 d D 0
H3A H -0.5055 0.1249 0.8826 0.065 Uiso 1 1 calc R 0
H3B H -0.3114 0.1267 0.9335 0.065 Uiso 1 1 calc R 0
H3C H -0.4147 0.0730 0.9125 0.065 Uiso 1 1 calc R 0
O1 O 0.1758(9) 0.2164(2) 0.8109(2) 0.0425(12) Uani 1 1 d . 2
O2 O 0.2091(9) 0.2532(2) 0.6003(3) 0.0451(13) Uani 1 1 d . 2
O3 O 0.4975(9) 0.2635(3) 0.7147(3) 0.0508(15) Uani 1 1 d . 0
O4 O -0.1018(9) 0.1307(2) 0.7429(2) 0.0415(12) Uani 1 1 d . 0
O5 O 0.5174(9) 0.1415(2) 0.7736(2) 0.0398(12) Uani 1 1 d . 0
O6 O 0.5378(9) 0.1630(2) 0.6224(2) 0.0373(11) Uani 1 1 d . 0
O7 O -0.0675(8) 0.1552(2) 0.6007(2) 0.0316(10) Uani 1 1 d . 0
O8 O 0.2454(10) 0.0780(2) 0.6726(3) 0.0454(13) Uani 1 1 d . 2
O9 O 0.8902(10) 0.2486(3) 0.7039(3) 0.0593(16) Uani 1 1 d . 0
C1 C -0.2897(11) 0.1495(2) 0.5870(3) 0.0246(12) Uani 1 1 d . 0
C2 C 0.7117(12) 0.2783(3) 0.7108(3) 0.0268(13) Uani 1 1 d . 0
C3 C -0.2676(11) 0.1272(2) 0.7834(3) 0.0252(12) Uani 1 1 d . 0
C4 C -0.3636(13) 0.1266(3) 0.5191(3) 0.0391(17) Uani 1 1 d . 0
H4A H -0.4960 0.0997 0.5234 0.047 Uiso 1 1 calc R 0
H4B H -0.4243 0.1572 0.4914 0.047 Uiso 1 1 calc R 0
C5 C 0.8011(18) 0.3396(4) 0.7166(5) 0.060(2) Uani 1 1 d . 0
H5A H 0.9152 0.3426 0.7542 0.072 Uiso 1 1 calc R 0
H5B H 0.8891 0.3492 0.6774 0.072 Uiso 1 1 calc R 0
C6 C -0.1887(13) 0.1029(3) 0.8486(3) 0.0358(15) Uani 1 1 d . 0
H6A H -0.1484 0.0635 0.8425 0.043 Uiso 1 1 calc R 0
H6B H -0.0404 0.1220 0.8642 0.043 Uiso 1 1 calc R 0
Cl1 Cl -0.2937(4) -0.02173(8) 0.60902(10) 0.0447(4) Uani 1 1 d . 0
Cl2 Cl 0.6668(3) 0.28889(8) 0.89686(9) 0.0406(4) Uani 1 1 d . 0
Cl3 Cl 1.1698(5) 0.47812(11) 0.68042(13) 0.0659(6) Uani 1 1 d . 0
Cl4 Cl 0.6887(4) 0.32968(10) 0.51993(12) 0.0590(6) Uani 1 1 d . 0
O10 O -0.1398(18) -0.0592(3) 0.6423(5) 0.110(3) Uani 1 1 d . 0
O11 O -0.5405(14) -0.0413(4) 0.6130(5) 0.110(3) Uani 1 1 d . 0
O12 O -0.2807(14) 0.0315(3) 0.6392(4) 0.086(3) Uani 1 1 d . 0
O13 O -0.2199(18) -0.0177(4) 0.5421(4) 0.106(3) Uani 1 1 d . 0
O14 O 0.8886(15) 0.3046(3) 0.8685(4) 0.085(2) Uani 1 1 d . 0
O15 O 0.6281(16) 0.2302(3) 0.8847(4) 0.082(2) Uani 1 1 d . 0
O16 O 0.6688(13) 0.2998(3) 0.9656(3) 0.0685(18) Uani 1 1 d . 0
O17 O 0.4676(15) 0.3191(2) 0.8650(4) 0.076(2) Uani 1 1 d . 0
O18 O 1.2144(17) 0.5254(4) 0.6372(6) 0.127(4) Uani 1 1 d . 0
O19 O 0.9308(19) 0.4823(5) 0.6956(8) 0.174(6) Uani 1 1 d . 0
O20 O 1.2177(19) 0.4303(3) 0.6444(4) 0.107(3) Uani 1 1 d . 0
O21 O 1.343(3) 0.4833(7) 0.7304(7) 0.246(10) Uani 1 1 d . 0
O22 O 0.699(2) 0.2735(4) 0.5389(6) 0.139(4) Uani 1 1 d . 0
O23 O 0.503(3) 0.3535(6) 0.5515(10) 0.249(10) Uani 1 1 d . 0
O24 O 0.664(3) 0.3384(6) 0.4553(5) 0.172(6) Uani 1 1 d . 0
O25 O 0.914(2) 0.3524(6) 0.5377(6) 0.162(5) Uani 1 1 d . 0
O26 O -0.253(2) 0.0321(4) 0.9999(5) 0.119(4) Uani 1 1 d D 0
H26B H -0.238(10) 0.000(4) 1.027(6) 0.142 Uiso 1 1 d D 0
H26A H -0.093(5) 0.037(5) 0.983(5) 0.142 Uiso 1 1 d D 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
O6 Th1 O4 136.42(18) . .
O6 Th1 O9 139.6(2) . 1_455
O4 Th1 O9 75.6(2) . 1_455
O6 Th1 O7 86.93(16) . .
O4 Th1 O7 75.10(17) . .
O9 Th1 O7 78.38(19) 1_455 .
O6 Th1 O5 80.09(17) . .
O4 Th1 O5 89.43(17) . .
O9 Th1 O5 132.67(19) 1_455 .
O7 Th1 O5 141.04(17) . .
O6 Th1 O3 77.88(17) . .
O4 Th1 O3 141.16(18) . .
O9 Th1 O3 86.1(2) 1_455 .
O7 Th1 O3 134.68(18) . .
O5 Th1 O3 78.12(18) . .
O6 Th1 O2 70.69(18) . .
O4 Th1 O2 132.35(18) . .
O9 Th1 O2 68.9(2) 1_455 .
O7 Th1 O2 67.59(16) . .
O5 Th1 O2 138.14(17) . .
O3 Th1 O2 67.09(19) . .
O6 Th1 O8 69.53(17) . .
O4 Th1 O8 67.06(18) . .
O9 Th1 O8 135.8(2) 1_455 .
O7 Th1 O8 70.07(17) . .
O5 Th1 O8 70.97(18) . .
O3 Th1 O8 138.03(18) . .
O2 Th1 O8 122.19(19) . .
O6 Th1 O1 136.34(17) . .
O4 Th1 O1 71.26(18) . .
O9 Th1 O1 67.58(19) 1_455 .
O7 Th1 O1 136.73(15) . .
O5 Th1 O1 65.09(16) . .
O3 Th1 O1 70.12(18) . .
O2 Th1 O1 119.55(17) . .
O8 Th1 O1 118.23(18) . .
C2 O3 Th1 142.6(5) . .
C3 O4 Th1 150.4(5) . .
C3 O5 Th1 145.4(4) 1_655 .
C1 O6 Th1 176.1(5) 1_655 .
C1 O7 Th1 141.0(4) . .
C2 O9 Th1 174.3(6) . 1_655
O7 C1 O6 126.4(6) . 1_455
O7 C1 C4 117.9(6) . .
O6 C1 C4 115.6(6) 1_455 .
O9 C2 O3 127.6(7) . .
O9 C2 C5 107.9(7) . .
O3 C2 C5 124.5(6) . .
O5 C3 O4 125.8(6) 1_455 .
O5 C3 C6 119.7(6) 1_455 .
O4 C3 C6 114.5(6) . .
N2 C4 C1 112.2(6) . .
N1 C5 C2 113.2(9) . .
N3 C6 C3 114.1(6) . .
O10 Cl1 O12 110.3(6) . .
O10 Cl1 O11 108.6(6) . .
O12 Cl1 O11 107.6(5) . .
O10 Cl1 O13 108.7(5) . .
O12 Cl1 O13 109.9(5) . .
O11 Cl1 O13 111.7(6) . .
O14 Cl2 O16 112.0(5) . .
O14 Cl2 O15 108.2(5) . .
O16 Cl2 O15 110.2(5) . .
O14 Cl2 O17 109.3(5) . .
O16 Cl2 O17 109.3(5) . .
O15 Cl2 O17 107.8(4) . .
O19 Cl3 O21 118.2(11) . .
O19 Cl3 O20 112.4(8) . .
O21 Cl3 O20 109.2(7) . .
O19 Cl3 O18 105.2(7) . .
O21 Cl3 O18 104.6(10) . .
O20 Cl3 O18 106.3(6) . .
O24 Cl4 O23 110.6(11) . .
O24 Cl4 O25 104.9(8) . .
O23 Cl4 O25 112.9(12) . .
O24 Cl4 O22 115.1(9) . .
O23 Cl4 O22 107.2(8) . .
O25 Cl4 O22 106.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O6 2.351(5) .
Th1 O4 2.374(5) .
Th1 O9 2.377(6) 1_455
Th1 O7 2.469(4) .
Th1 O5 2.483(5) .
Th1 O3 2.493(5) .
Th1 O2 2.516(5) .
Th1 O8 2.528(5) .
Th1 O1 2.537(5) .
N1 C5 1.363(13) .
N2 C4 1.455(9) .
N3 C6 1.464(9) .
O3 C2 1.224(8) .
O4 C3 1.242(7) .
O5 C3 1.229(7) 1_655
O6 C1 1.243(7) 1_655
O7 C1 1.240(7) .
O9 C2 1.213(8) .
O9 Th1 2.377(6) 1_655
C1 O6 1.243(7) 1_455
C1 C4 1.522(9) .
C2 C5 1.538(12) .
C3 O5 1.229(7) 1_455
C3 C6 1.492(9) .
Cl1 O10 1.384(8) .
Cl1 O12 1.406(7) .
Cl1 O11 1.427(8) .
Cl1 O13 1.430(8) .
Cl2 O14 1.405(8) .
Cl2 O16 1.417(6) .
Cl2 O15 1.431(6) .
Cl2 O17 1.437(7) .
Cl3 O19 1.351(10) .
Cl3 O21 1.366(12) .
Cl3 O20 1.380(8) .
Cl3 O18 1.450(10) .
Cl4 O24 1.328(10) .
Cl4 O23 1.338(11) .
Cl4 O25 1.379(11) .
Cl4 O22 1.389(9) .
#BEGIN Loops that were not found in dictionaries:
loop_
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
0.95 0.005 O26 H26A
0.95 0.005 O26 H26B
1.50 0.005 H26A H26B
2.80 0.005 N3 H26A
#END Loops that were not found in dictionaries
