#------------------------------------------------------------------------------
#$Date: 2020-03-05 00:33:12 +0100 (jue 05 de mar de 2020) $
#$Revision: 248808 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/59/7125917.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_7125917
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 Gd N11 O S7'
_chemical_formula_weight         1020.17
_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                   11.418(2)
_cell_length_b                   11.418(2)
_cell_length_c                   22.504(4)
_cell_measurement_reflns_used    21830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.961
_cell_measurement_theta_min      1.810
_cell_volume                     2933.9(9)
_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 0.980
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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            24130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.961
_diffrn_reflns_theta_min         1.810
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.4352
_exptl_absorpt_correction_T_min  0.3244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1305P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1575
_reflns_number_total             1592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07612c2.cif
_cod_data_source_block           i4mmm_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7125915--7125930.cif.'
_cod_original_cell_volume        2934.1(12)
_cod_database_code               7125917
_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
Gd1 Gd 0.0000 0.0000 0.0000 0.02853(19) Uani 1 16 d S T P
S1 S 0.25747(16) 0.25747(16) 0.13219(11) 0.0746(7) Uani 0.875 2 d S T P
C1 C 0.1803(5) 0.1803(5) 0.0916(4) 0.0611(18) Uani 0.875 2 d S T P
N1 N 0.1227(5) 0.1227(5) 0.0611(5) 0.091(3) Uani 0.875 2 d S T P
N2 N 0.0000 0.5000 0.0000 0.080(5) Uani 1 8 d S T P
C2 C 0.0000 0.580(2) -0.0561(16) 0.126(8) Uani 0.5 2 d S T P
C3 C 0.0000 0.5000 -0.1097(14) 0.163(10) Uani 1 4 d S T P
C4 C -0.095(3) 0.582(2) 0.0000 0.126(8) Uani 0.5 2 d S T P
C5 C -0.209(5) 0.5000 0.0000 0.24(2) Uani 1 4 d S T P
N3 N 0.0000 0.0000 0.2515(5) 0.054(2) Uani 1 8 d S T P
C6 C 0.110(2) 0.0000 0.2125(7) 0.073(3) Uani 0.5 2 d S T P
C7 C 0.105(2) 0.0000 0.2933(7) 0.073(3) Uani 0.5 2 d S T P
C8 C 0.2236(12) 0.0000 0.2553(8) 0.110(4) Uani 1 2 d S T P
OW1 O -0.5000 0.5000 0.0000 0.0124(8) Uani 1 16 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 N1 110.5(6) 17 18
N1 Gd1 N1 69.5(6) 17 2
N1 Gd1 N1 180.0(6) 18 2
N1 Gd1 N1 71.1(3) 17 20
N1 Gd1 N1 71.1(3) 18 20
N1 Gd1 N1 108.9(3) 2 20
N1 Gd1 N1 108.9(3) 17 4
N1 Gd1 N1 108.9(3) 18 4
N1 Gd1 N1 71.1(3) 2 4
N1 Gd1 N1 180.0(6) 20 4
N1 Gd1 N1 108.9(3) 17 3
N1 Gd1 N1 108.9(3) 18 3
N1 Gd1 N1 71.1(3) 2 3
N1 Gd1 N1 69.5(6) 20 3
N1 Gd1 N1 110.5(6) 4 3
N1 Gd1 N1 71.1(3) 17 19
N1 Gd1 N1 71.1(3) 18 19
N1 Gd1 N1 108.9(3) 2 19
N1 Gd1 N1 110.5(6) 20 19
N1 Gd1 N1 69.5(6) 4 19
N1 Gd1 N1 180.0(4) 3 19
N1 Gd1 N1 180.0 17 .
N1 Gd1 N1 69.5(6) 18 .
N1 Gd1 N1 110.5(6) 2 .
N1 Gd1 N1 108.9(3) 20 .
N1 Gd1 N1 71.1(3) 4 .
N1 Gd1 N1 71.1(3) 3 .
N1 Gd1 N1 108.9(3) 19 .
N1 C1 S1 179.7(11) . .
C1 N1 Gd1 178.2(10) . .
C4 N2 C4 81(3) . 21_565
C4 N2 C4 99(3) . 5
C4 N2 C4 180.0(14) 21_565 5
C4 N2 C4 180.0 . 17_565
C4 N2 C4 99(3) 21_565 17_565
C4 N2 C4 81(3) 5 17_565
C4 N2 C2 112.6(9) . 2_565
C4 N2 C2 67.4(9) 21_565 2_565
C4 N2 C2 112.6(9) 5 2_565
C4 N2 C2 67.4(9) 17_565 2_565
C4 N2 C2 67.4(9) . 18
C4 N2 C2 112.6(9) 21_565 18
C4 N2 C2 67.4(9) 5 18
C4 N2 C2 112.6(9) 17_565 18
C2 N2 C2 180.0(15) 2_565 18
C4 N2 C2 112.6(9) . 17_565
C4 N2 C2 67.4(9) 21_565 17_565
C4 N2 C2 112.6(9) 5 17_565
C4 N2 C2 67.4(9) 17_565 17_565
C2 N2 C2 108(3) 2_565 17_565
C2 N2 C2 72(3) 18 17_565
C4 N2 C2 67.4(9) . .
C4 N2 C2 112.6(9) 21_565 .
C4 N2 C2 67.4(9) 5 .
C4 N2 C2 112.6(9) 17_565 .
C2 N2 C2 72(3) 2_565 .
C2 N2 C2 108(3) 18 .
C2 N2 C2 180.0 17_565 .
C3 C2 N2 106.7(18) . .
C3 C2 C4 127.5(17) . .
N2 C2 C4 52.5(13) . .
C3 C2 C4 127.5(17) . 5
N2 C2 C4 52.5(13) . 5
C4 C2 C4 81(3) . 5
C3 C2 C2 52.7(10) . 2_565
N2 C2 C2 53.9(13) . 2_565
C4 C2 C2 90.5(12) . 2_565
C4 C2 C2 90.5(12) 5 2_565
C2 C3 C2 74.6(19) . 2_565
N2 C4 C5 104(2) . .
N2 C4 C2 60.0(13) . 18
C5 C4 C2 121.7(17) . 18
N2 C4 C2 60.0(13) . .
C5 C4 C2 121.7(17) . .
C2 C4 C2 99(3) 18 .
N2 C4 C4 49.3(13) . 21_565
C5 C4 C4 54.4(13) . 21_565
C2 C4 C4 89.5(12) 18 21_565
C2 C4 C4 89.5(12) . 21_565
C4 C5 C4 71(3) 21_565 .
C7 N3 C7 103.6(15) 3 4
C7 N3 C7 67.5(8) 3 2
C7 N3 C7 67.5(8) 4 2
C7 N3 C7 67.5(8) 3 .
C7 N3 C7 67.5(8) 4 .
C7 N3 C7 103.6(15) 2 .
C7 N3 C6 110.8(5) 3 .
C7 N3 C6 110.8(5) 4 .
C7 N3 C6 176.9(13) 2 .
C7 N3 C6 73.3(9) . .
C7 N3 C6 176.9(13) 3 4
C7 N3 C6 73.3(9) 4 4
C7 N3 C6 110.8(5) 2 4
C7 N3 C6 110.8(5) . 4
C6 N3 C6 70.7(8) . 4
C7 N3 C6 110.8(5) 3 2
C7 N3 C6 110.8(5) 4 2
C7 N3 C6 73.3(9) 2 2
C7 N3 C6 176.9(13) . 2
C6 N3 C6 109.8(16) . 2
C6 N3 C6 70.7(8) 4 2
C7 N3 C6 73.3(9) 3 3
C7 N3 C6 176.9(13) 4 3
C7 N3 C6 110.8(5) 2 3
C7 N3 C6 110.8(5) . 3
C6 N3 C6 70.7(8) . 3
C6 N3 C6 109.8(16) 4 3
C6 N3 C6 70.7(8) 2 3
N3 C6 C8 108.4(10) . .
N3 C6 C6 54.6(4) . 4
C8 C6 C6 124.6(4) . 4
N3 C6 C6 54.6(4) . 3
C8 C6 C6 124.6(4) . 3
C6 C6 C6 89.998(1) 4 3
N3 C6 C7 53.2(10) . .
C8 C6 C7 55.2(11) . .
C6 C6 C7 88.8(8) 4 .
C6 C6 C7 88.8(8) 3 .
N3 C7 C8 109.6(11) . .
N3 C7 C7 56.2(4) . 4
C8 C7 C7 126.7(4) . 4
N3 C7 C7 56.2(4) . 3
C8 C7 C7 126.7(4) . 3
C7 C7 C7 90.000(1) 4 3
N3 C7 C6 53.5(10) . .
C8 C7 C6 56.0(11) . .
C7 C7 C6 91.2(8) 4 .
C7 C7 C6 91.2(8) 3 .
C7 C8 C6 68.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 N1 2.412(8) 17
Gd1 N1 2.412(8) 18
Gd1 N1 2.412(8) 2
Gd1 N1 2.412(8) 20
Gd1 N1 2.412(8) 4
Gd1 N1 2.412(8) 3
Gd1 N1 2.412(8) 19
Gd1 N1 2.412(8) .
S1 C1 1.545(7) .
C1 N1 1.156(10) .
N2 C4 1.43(3) .
N2 C4 1.43(3) 21_565
N2 C4 1.43(3) 5
N2 C4 1.43(3) 17_565
N2 C2 1.56(2) 2_565
N2 C2 1.56(2) 18
N2 C2 1.56(2) 17_565
N2 C2 1.56(2) .
C2 C3 1.52(3) .
C2 C4 1.66(3) .
C2 C4 1.66(3) 5
C2 C2 1.84(5) 2_565
C3 C2 1.52(3) 2_565
C4 C5 1.60(4) .
C4 C2 1.66(3) 18
C4 C4 1.87(5) 21_565
C5 C4 1.60(4) 21_565
N3 C7 1.52(2) 3
N3 C7 1.52(2) 4
N3 C7 1.52(2) 2
N3 C7 1.52(2) .
N3 C6 1.53(2) .
N3 C6 1.53(2) 4
N3 C6 1.53(2) 2
N3 C6 1.53(2) 3
C6 C8 1.62(3) .
C6 C6 1.77(3) 4
C6 C6 1.77(3) 3
C6 C7 1.821(19) .
C7 C8 1.60(2) .
C7 C7 1.69(3) 4
C7 C7 1.69(3) 3
