#------------------------------------------------------------------------------
#$Date: 2020-03-05 00:33:12 +0100 (jue 05 de mar de 2020) $
#$Revision: 248808 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/59/7125925.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_7125925
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 Tm'
_chemical_formula_weight         1015.85
_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                   11.3875(10)
_cell_length_b                   11.3875(10)
_cell_length_c                   22.478(2)
_cell_measurement_reflns_used    25512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.060
_cell_measurement_theta_min      1.812
_cell_volume                     2914.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.060
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.4351
_exptl_absorpt_correction_T_min  0.3622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0987P)²+1.7293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1581
_reflns_number_total             1582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07612c2.cif
_cod_data_source_block           i4mmm_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7125915--7125930.cif.'
_cod_original_cell_volume        2914.9(6)
_cod_database_code               7125925
_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
Tm1 Tm 0.0000 0.0000 0.0000 0.02591(12) Uani 1 16 d S T P
S1 S 0.25587(11) 0.25587(11) 0.13164(7) 0.0704(5) Uani 0.875 2 d S T P
C1 C 0.1773(4) 0.1773(4) 0.0913(3) 0.0587(13) Uani 0.875 2 d S T P
N1 N 0.1202(4) 0.1202(4) 0.0603(3) 0.0763(18) Uani 0.875 2 d S T P
N2 N 0.0000 0.5000 0.0000 0.103(6) Uani 1 8 d DS T P
C2 C 0.0000 0.5795(12) -0.0528(7) 0.126(6) Uani 0.5 2 d DS T P
C3 C 0.0000 0.5000 -0.1132(7) 0.150(6) Uani 1 4 d DS T P
C4 C -0.1046(15) 0.5814(12) 0.0000 0.126(6) Uani 0.5 2 d DS T P
C5 C -0.2223(19) 0.5000 0.0000 0.150(6) Uani 1 4 d DS T P
N3 N 0.0000 0.0000 0.2536(4) 0.0501(16) Uani 1 8 d DS T P
C6 C 0.1076(12) 0.0000 0.2131(4) 0.080(5) Uani 0.5 2 d DS T P
C7 C 0.1053(7) 0.0000 0.2948(4) 0.0482(17) Uani 0.5 2 d DS T P
C8 C 0.2256(7) 0.0000 0.2552(5) 0.089(2) 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'
Tm Tm -0.3139 5.2483 '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 Tm1 N1 70.79(18) 17 20
N1 Tm1 N1 109.21(18) 17 4
N1 Tm1 N1 180.0(4) 20 4
N1 Tm1 N1 70.0(4) 17 2
N1 Tm1 N1 109.21(18) 20 2
N1 Tm1 N1 70.79(18) 4 2
N1 Tm1 N1 110.0(4) 17 18
N1 Tm1 N1 70.79(18) 20 18
N1 Tm1 N1 109.21(18) 4 18
N1 Tm1 N1 180.0(3) 2 18
N1 Tm1 N1 109.21(18) 17 3
N1 Tm1 N1 70.0(4) 20 3
N1 Tm1 N1 110.0(4) 4 3
N1 Tm1 N1 70.79(18) 2 3
N1 Tm1 N1 109.21(18) 18 3
N1 Tm1 N1 70.79(18) 17 19
N1 Tm1 N1 110.0(4) 20 19
N1 Tm1 N1 70.0(4) 4 19
N1 Tm1 N1 109.21(18) 2 19
N1 Tm1 N1 70.79(18) 18 19
N1 Tm1 N1 180.0(3) 3 19
N1 Tm1 N1 180.0 17 .
N1 Tm1 N1 109.21(18) 20 .
N1 Tm1 N1 70.79(18) 4 .
N1 Tm1 N1 110.0(4) 2 .
N1 Tm1 N1 70.0(4) 18 .
N1 Tm1 N1 70.79(18) 3 .
N1 Tm1 N1 109.21(18) 19 .
N1 C1 S1 178.5(7) . .
C1 N1 Tm1 177.8(6) . .
C2 N2 C2 105.4(13) . 18
C2 N2 C2 74.6(13) . 2_565
C2 N2 C2 180.0(8) 18 2_565
C2 N2 C2 180.0 . 17_565
C2 N2 C2 74.6(13) 18 17_565
C2 N2 C2 105.4(13) 2_565 17_565
C2 N2 C4 68.1(5) . .
C2 N2 C4 68.1(5) 18 .
C2 N2 C4 111.9(5) 2_565 .
C2 N2 C4 111.9(5) 17_565 .
C2 N2 C4 111.9(5) . 21_565
C2 N2 C4 111.9(5) 18 21_565
C2 N2 C4 68.1(5) 2_565 21_565
C2 N2 C4 68.1(5) 17_565 21_565
C4 N2 C4 75.8(13) . 21_565
C2 N2 C4 68.1(5) . 5
C2 N2 C4 68.1(5) 18 5
C2 N2 C4 111.9(5) 2_565 5
C2 N2 C4 111.9(5) 17_565 5
C4 N2 C4 104.2(13) . 5
C4 N2 C4 180.0(8) 21_565 5
C2 N2 C4 111.9(5) . 17_565
C2 N2 C4 111.9(5) 18 17_565
C2 N2 C4 68.1(5) 2_565 17_565
C2 N2 C4 68.1(5) 17_565 17_565
C4 N2 C4 180.0 . 17_565
C4 N2 C4 104.2(13) 21_565 17_565
C4 N2 C4 75.8(13) 5 17_565
N2 C2 C3 109.0(10) . .
N2 C2 C4 56.4(5) . 5
C3 C2 C4 126.5(8) . 5
N2 C2 C4 56.4(5) . .
C3 C2 C4 126.5(8) . .
C4 C2 C4 90.1(10) 5 .
N2 C2 C2 52.7(6) . 2_565
C3 C2 C2 56.3(5) . 2_565
C4 C2 C2 90.7(6) 5 2_565
C4 C2 C2 90.7(6) . 2_565
C2 C3 C2 67.4(10) 2_565 .
N2 C4 C5 107.5(11) . .
N2 C4 C2 55.5(5) . .
C5 C4 C2 125.1(9) . .
N2 C4 C2 55.5(5) . 18
C5 C4 C2 125.1(9) . 18
C2 C4 C2 89.8(10) . 18
N2 C4 C4 52.1(6) . 21_565
C5 C4 C4 55.3(6) . 21_565
C2 C4 C4 89.3(6) . 21_565
C2 C4 C4 89.3(6) 18 21_565
C4 C5 C4 69.3(12) . 21_565
C7 N3 C7 68.1(4) . 3
C7 N3 C7 68.1(4) . 4
C7 N3 C7 104.6(8) 3 4
C7 N3 C7 104.6(8) . 2
C7 N3 C7 68.1(4) 3 2
C7 N3 C7 68.1(4) 4 2
C7 N3 C6 178.9(8) . 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 111.4(3) . 4
C7 N3 C6 178.9(8) 3 4
C7 N3 C6 74.3(6) 4 4
C7 N3 C6 111.4(3) 2 4
C6 N3 C6 69.2(6) 2 4
C7 N3 C6 111.4(3) . 3
C7 N3 C6 74.3(6) 3 3
C7 N3 C6 178.9(8) 4 3
C7 N3 C6 111.4(3) 2 3
C6 N3 C6 69.2(6) 2 3
C6 N3 C6 106.8(11) 4 3
C7 N3 C6 74.3(6) . .
C7 N3 C6 111.4(3) 3 .
C7 N3 C6 111.4(3) 4 .
C7 N3 C6 178.9(8) 2 .
C6 N3 C6 106.8(11) 2 .
C6 N3 C6 69.2(6) 4 .
C6 N3 C6 69.2(6) 3 .
N3 C6 C8 108.2(6) . .
N3 C6 C6 55.4(3) . 4
C8 C6 C6 125.3(2) . 4
N3 C6 C6 55.4(3) . 3
C8 C6 C6 125.3(2) . 3
C6 C6 C6 89.999(1) 4 3
N3 C6 C7 52.6(4) . .
C8 C6 C7 55.6(5) . .
C6 C6 C7 89.4(3) 4 .
C6 C6 C7 89.4(3) 3 .
N3 C7 C8 109.3(6) . .
N3 C7 C7 56.0(2) . 4
C8 C7 C7 126.4(2) . 4
N3 C7 C7 56.0(2) . 3
C8 C7 C7 126.4(2) . 3
C7 C7 C7 90.000(1) 4 3
N3 C7 C6 53.1(5) . .
C8 C7 C6 56.2(5) . .
C7 C7 C6 90.6(3) 4 .
C7 C7 C6 90.6(3) 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
Tm1 N1 2.364(6) 17
Tm1 N1 2.364(6) 20
Tm1 N1 2.364(6) 4
Tm1 N1 2.364(6) 2
Tm1 N1 2.364(6) 18
Tm1 N1 2.364(6) 3
Tm1 N1 2.364(6) 19
Tm1 N1 2.364(6) .
S1 C1 1.557(6) .
C1 N1 1.152(7) .
N2 C2 1.493(12) .
N2 C2 1.493(12) 18
N2 C2 1.493(12) 2_565
N2 C2 1.493(12) 17_565
N2 C4 1.509(14) .
N2 C4 1.509(14) 21_565
N2 C4 1.509(14) 5
N2 C4 1.509(14) 17_565
C2 C3 1.631(15) .
C2 C4 1.682(18) 5
C2 C4 1.682(18) .
C2 C2 1.81(3) 2_565
C3 C2 1.631(15) 2_565
C4 C5 1.629(16) .
C4 C2 1.682(18) 18
C4 C4 1.85(3) 21_565
C5 C4 1.629(16) 21_565
N3 C7 1.516(8) .
N3 C7 1.516(8) 3
N3 C7 1.516(8) 4
N3 C7 1.516(8) 2
N3 C6 1.527(10) 2
N3 C6 1.527(10) 4
N3 C6 1.527(10) 3
N3 C6 1.527(10) .
C6 C8 1.644(14) .
C6 C6 1.733(19) 4
C6 C6 1.733(19) 3
C6 C7 1.837(12) .
C7 C8 1.634(10) .
C7 C7 1.697(12) 4
C7 C7 1.697(12) 3
