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#$Date: 2020-03-05 01:33:12 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/59/7125919.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_7125919
loop_
_publ_author_name
'Wilson, Richard E.'
'Carter, Tyler J.'
'Autillo, Matthieu'
'Stegman, Samantha'
_publ_section_title
;
 Thiocyanate complexes of the lanthanides, Am and Cm.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2622
_journal_page_last               2625
_journal_paper_doi               10.1039/c9cc07612c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C39 H0 N11 O0 S7 Tb'
_chemical_formula_weight         1005.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-26 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3933(6)
_cell_length_b                   11.3933(6)
_cell_length_c                   22.4759(12)
_cell_measurement_reflns_used    25720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      1.81
_cell_volume                     2917.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.129
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1580
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1134P)²+2.2976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1573
_reflns_number_total             1580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07612c2.cif
_cod_data_source_block           i4mmm_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7125915--7125930.cif.'
_cod_database_code               7125919
_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'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.0000 0.0000 0.0000 0.02958(15) Uani 1 16 d S T P
S1 S 0.25752(12) 0.25752(12) 0.13167(8) 0.0731(5) Uani 0.875 2 d S T P
C1 C 0.1792(4) 0.1792(4) 0.0912(3) 0.0645(15) Uani 0.875 2 d S T P
N1 N 0.1221(4) 0.1221(4) 0.0604(4) 0.095(3) Uani 0.875 2 d S T P
N2 N 0.0000 0.5000 0.0000 0.097(6) Uani 1 8 d DS T P
C2 C 0.0000 0.5795(12) -0.0531(7) 0.132(7) Uani 0.5 2 d DS T P
C3 C 0.0000 0.5000 -0.1134(7) 0.151(5) Uani 1 4 d DS T P
C4 C -0.1053(16) 0.5801(12) 0.0000 0.132(7) Uani 0.5 2 d DS T P
C5 C -0.225(2) 0.5000 0.0000 0.151(5) Uani 1 4 d DS T P
N3 N 0.0000 0.0000 0.2519(4) 0.057(2) Uani 1 8 d DS T P
C6 C 0.1080(13) 0.0000 0.2116(5) 0.089(5) Uani 0.5 2 d DS T P
C7 C 0.1049(8) 0.0000 0.2934(4) 0.0536(19) Uani 0.5 2 d DS T P
C8 C 0.2256(8) 0.0000 0.2540(6) 0.101(3) Uani 1 2 d DS 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
N1 Tb1 N1 71.2(2) 17 20
N1 Tb1 N1 108.8(2) 17 4
N1 Tb1 N1 180.0(5) 20 4
N1 Tb1 N1 71.2(2) 17 19
N1 Tb1 N1 110.8(4) 20 19
N1 Tb1 N1 69.2(4) 4 19
N1 Tb1 N1 108.8(2) 17 3
N1 Tb1 N1 69.2(4) 20 3
N1 Tb1 N1 110.8(4) 4 3
N1 Tb1 N1 180.0(5) 19 3
N1 Tb1 N1 69.2(4) 17 2
N1 Tb1 N1 108.8(2) 20 2
N1 Tb1 N1 71.2(2) 4 2
N1 Tb1 N1 108.8(2) 19 2
N1 Tb1 N1 71.2(2) 3 2
N1 Tb1 N1 110.8(4) 17 18
N1 Tb1 N1 71.2(2) 20 18
N1 Tb1 N1 108.8(2) 4 18
N1 Tb1 N1 71.2(2) 19 18
N1 Tb1 N1 108.8(2) 3 18
N1 Tb1 N1 180.0(5) 2 18
N1 Tb1 N1 180.0 17 .
N1 Tb1 N1 108.8(2) 20 .
N1 Tb1 N1 71.2(2) 4 .
N1 Tb1 N1 108.8(2) 19 .
N1 Tb1 N1 71.2(2) 3 .
N1 Tb1 N1 110.8(4) 2 .
N1 Tb1 N1 69.2(4) 18 .
N1 C1 S1 178.9(8) . .
C1 N1 Tb1 177.7(8) . .
C2 N2 C2 180.0(9) 18 2_565
C2 N2 C2 74.4(13) 18 17_565
C2 N2 C2 105.6(13) 2_565 17_565
C2 N2 C2 105.6(13) 18 .
C2 N2 C2 74.4(13) 2_565 .
C2 N2 C2 180.0 17_565 .
C2 N2 C4 111.5(5) 18 21_565
C2 N2 C4 68.5(5) 2_565 21_565
C2 N2 C4 68.5(5) 17_565 21_565
C2 N2 C4 111.5(5) . 21_565
C2 N2 C4 68.5(5) 18 5
C2 N2 C4 111.5(5) 2_565 5
C2 N2 C4 111.5(5) 17_565 5
C2 N2 C4 68.5(5) . 5
C4 N2 C4 180.0 21_565 5
C2 N2 C4 111.5(5) 18 17_565
C2 N2 C4 68.5(5) 2_565 17_565
C2 N2 C4 68.5(5) 17_565 17_565
C2 N2 C4 111.5(5) . 17_565
C4 N2 C4 105.5(14) 21_565 17_565
C4 N2 C4 74.5(14) 5 17_565
C2 N2 C4 68.5(5) 18 .
C2 N2 C4 111.5(5) 2_565 .
C2 N2 C4 111.5(5) 17_565 .
C2 N2 C4 68.5(5) . .
C4 N2 C4 74.5(14) 21_565 .
C4 N2 C4 105.5(14) 5 .
C4 N2 C4 180.0 17_565 .
N2 C2 C3 109.1(10) . .
N2 C2 C4 56.0(5) . 5
C3 C2 C4 126.1(8) . 5
N2 C2 C4 56.0(5) . .
C3 C2 C4 126.1(8) . .
C4 C2 C4 90.3(10) 5 .
N2 C2 C2 52.8(7) . 2_565
C3 C2 C2 56.2(5) . 2_565
C4 C2 C2 90.2(7) 5 2_565
C4 C2 C2 90.2(7) . 2_565
C2 C3 C2 67.5(10) . 2_565
N2 C4 C5 108.9(11) . .
N2 C4 C2 55.5(5) . 18
C5 C4 C2 125.9(9) . 18
N2 C4 C2 55.5(5) . .
C5 C4 C2 125.9(9) . .
C2 C4 C2 89.7(10) 18 .
N2 C4 C4 52.8(7) . 21_565
C5 C4 C4 56.1(6) . 21_565
C2 C4 C4 89.8(7) 18 21_565
C2 C4 C4 89.8(7) . 21_565
C4 C5 C4 67.7(13) . 21_565
C7 N3 C7 104.0(9) 3 4
C7 N3 C7 67.7(5) 3 2
C7 N3 C7 67.7(5) 4 2
C7 N3 C7 67.7(5) 3 .
C7 N3 C7 67.7(5) 4 .
C7 N3 C7 104.0(9) 2 .
C7 N3 C6 111.4(3) 3 2
C7 N3 C6 111.4(3) 4 2
C7 N3 C6 74.3(6) 2 2
C7 N3 C6 178.4(9) . 2
C7 N3 C6 178.3(9) 3 4
C7 N3 C6 74.3(6) 4 4
C7 N3 C6 111.4(3) 2 4
C7 N3 C6 111.4(3) . 4
C6 N3 C6 69.4(7) 2 4
C7 N3 C6 74.3(6) 3 3
C7 N3 C6 178.3(9) 4 3
C7 N3 C6 111.4(3) 2 3
C7 N3 C6 111.4(3) . 3
C6 N3 C6 69.4(7) 2 3
C6 N3 C6 107.3(13) 4 3
C7 N3 C6 111.4(3) 3 .
C7 N3 C6 111.4(3) 4 .
C7 N3 C6 178.4(9) 2 .
C7 N3 C6 74.3(6) . .
C6 N3 C6 107.3(13) 2 .
C6 N3 C6 69.4(7) 4 .
C6 N3 C6 69.4(7) 3 .
N3 C6 C8 108.3(7) . .
N3 C6 C6 55.3(3) . 4
C8 C6 C6 125.2(3) . 4
N3 C6 C6 55.3(3) . 3
C8 C6 C6 125.2(3) . 3
C6 C6 C6 90.002(2) 4 3
N3 C6 C7 52.5(5) . .
C8 C6 C7 55.7(5) . .
C6 C6 C7 89.2(4) 4 .
C6 C6 C7 89.2(4) 3 .
N3 C7 C8 109.2(6) . .
N3 C7 C7 56.1(2) . 4
C8 C7 C7 126.5(3) . 4
N3 C7 C7 56.1(2) . 3
C8 C7 C7 126.5(3) . 3
C7 C7 C7 89.999(1) 4 3
N3 C7 C6 53.1(5) . .
C8 C7 C6 56.1(5) . .
C7 C7 C6 90.8(4) 4 .
C7 C7 C6 90.8(4) 3 .
C7 C8 C6 68.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 N1 2.391(7) 17
Tb1 N1 2.391(7) 20
Tb1 N1 2.391(7) 4
Tb1 N1 2.391(7) 19
Tb1 N1 2.391(7) 3
Tb1 N1 2.391(7) 2
Tb1 N1 2.391(7) 18
Tb1 N1 2.391(7) .
S1 C1 1.557(6) .
C1 N1 1.150(8) .
N2 C2 1.499(12) 18
N2 C2 1.499(12) 2_565
N2 C2 1.499(12) 17_565
N2 C2 1.499(12) .
N2 C4 1.507(14) 21_565
N2 C4 1.507(14) 5
N2 C4 1.507(14) 17_565
N2 C4 1.507(14) .
C2 C3 1.630(15) .
C2 C4 1.693(19) 5
C2 C4 1.693(19) .
C2 C2 1.81(3) 2_565
C3 C2 1.630(15) 2_565
C4 C5 1.637(16) .
C4 C2 1.693(19) 18
C4 C4 1.82(3) 21_565
C5 C4 1.637(16) 21_565
N3 C7 1.516(9) 3
N3 C7 1.516(9) 4
N3 C7 1.516(9) 2
N3 C7 1.516(9) .
N3 C6 1.528(11) 2
N3 C6 1.528(11) 4
N3 C6 1.528(11) 3
N3 C6 1.528(11) .
C6 C8 1.643(14) .
C6 C6 1.74(2) 4
C6 C6 1.74(2) 3
C6 C7 1.839(13) .
C7 C8 1.636(11) .
C7 C7 1.690(13) 4
C7 C7 1.690(13) 3
