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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/7/12/59/7125927.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_7125927
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 Er N11 O0 S7'
_chemical_formula_weight         1014.18
_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                   11.4093(6)
_cell_length_b                   11.4093(6)
_cell_length_c                   22.5770(11)
_cell_measurement_reflns_used    21183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.552
_cell_measurement_theta_min      1.804
_cell_volume                     2938.9(3)
_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 0.981
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0397
_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)+(0.0941P)²+2.4335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1316
_reflns_number_total             1317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07612c2.cif
_cod_data_source_block           i4mmm_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7125915--7125930.cif.'
_cod_database_code               7125927
_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
Er1 Er 0.0000 0.0000 0.0000 0.02739(16) Uani 1 16 d S T P
S1 S 0.25546(12) 0.25546(12) 0.13194(8) 0.0723(5) Uani 0.875 2 d S T P
C1 C 0.1769(4) 0.1769(4) 0.0914(3) 0.0597(14) Uani 0.875 2 d S T P
N1 N 0.1202(4) 0.1202(4) 0.0613(3) 0.0749(18) Uani 0.875 2 d S T P
N2 N 0.0000 0.5000 0.0000 0.108(6) Uani 1 8 d DS T P
C2 C 0.0000 0.5811(12) -0.0524(8) 0.129(6) Uani 0.5 2 d DS T P
C3 C 0.0000 0.5000 -0.1117(8) 0.144(6) Uani 1 4 d DS T P
C4 C -0.1050(16) 0.5819(13) 0.0000 0.129(6) Uani 0.5 2 d DS T P
C5 C -0.222(2) 0.5000 0.0000 0.160(9) Uani 1 4 d DS T P
N3 N 0.0000 0.0000 0.2539(4) 0.0537(19) Uani 1 8 d DS T P
C6 C 0.1073(10) 0.0000 0.2131(4) 0.0610(17) Uani 0.5 2 d DS T P
C7 C 0.1052(10) 0.0000 0.2952(4) 0.0610(17) Uani 0.5 2 d DS T P
C8 C 0.2252(7) 0.0000 0.2552(5) 0.090(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'
Er Er -0.2586 4.9576 '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 Er1 N1 180.0 . 17
N1 Er1 N1 109.73(17) . 20
N1 Er1 N1 70.27(17) 17 20
N1 Er1 N1 109.0(3) . 2
N1 Er1 N1 71.0(3) 17 2
N1 Er1 N1 109.73(17) 20 2
N1 Er1 N1 71.0(3) . 18
N1 Er1 N1 109.0(3) 17 18
N1 Er1 N1 70.27(17) 20 18
N1 Er1 N1 180.0(4) 2 18
N1 Er1 N1 70.27(17) . 3
N1 Er1 N1 109.73(17) 17 3
N1 Er1 N1 71.0(3) 20 3
N1 Er1 N1 70.27(17) 2 3
N1 Er1 N1 109.73(17) 18 3
N1 Er1 N1 109.73(17) . 19
N1 Er1 N1 70.27(17) 17 19
N1 Er1 N1 109.0(3) 20 19
N1 Er1 N1 109.73(17) 2 19
N1 Er1 N1 70.27(17) 18 19
N1 Er1 N1 180.0(3) 3 19
N1 Er1 N1 70.27(17) . 4
N1 Er1 N1 109.73(17) 17 4
N1 Er1 N1 180.0(4) 20 4
N1 Er1 N1 70.27(17) 2 4
N1 Er1 N1 109.73(17) 18 4
N1 Er1 N1 109.0(3) 3 4
N1 Er1 N1 71.0(3) 19 4
N1 C1 S1 179.2(7) . .
C1 N1 Er1 178.9(6) . .
C2 N2 C2 180.0(9) 18 2_565
C2 N2 C2 76.0(14) 18 17_565
C2 N2 C2 104.0(14) 2_565 17_565
C2 N2 C2 104.0(14) 18 .
C2 N2 C2 76.0(14) 2_565 .
C2 N2 C2 180.0 17_565 .
C2 N2 C4 112.3(5) 18 21_565
C2 N2 C4 67.7(5) 2_565 21_565
C2 N2 C4 67.7(5) 17_565 21_565
C2 N2 C4 112.3(5) . 21_565
C2 N2 C4 67.7(5) 18 5
C2 N2 C4 112.3(5) 2_565 5
C2 N2 C4 112.3(5) 17_565 5
C2 N2 C4 67.7(5) . 5
C4 N2 C4 180.0(9) 21_565 5
C2 N2 C4 112.3(5) 18 17_565
C2 N2 C4 67.7(5) 2_565 17_565
C2 N2 C4 67.7(5) 17_565 17_565
C2 N2 C4 112.3(5) . 17_565
C4 N2 C4 104.1(14) 21_565 17_565
C4 N2 C4 75.9(14) 5 17_565
C2 N2 C4 67.7(5) 18 .
C2 N2 C4 112.3(5) 2_565 .
C2 N2 C4 112.3(5) 17_565 .
C2 N2 C4 67.7(5) . .
C4 N2 C4 75.9(14) 21_565 .
C4 N2 C4 104.1(14) 5 .
C4 N2 C4 180.0 17_565 .
N2 C2 C3 107.3(11) . .
N2 C2 C4 56.6(5) . 5
C3 C2 C4 125.5(9) . 5
N2 C2 C4 56.6(5) . .
C3 C2 C4 125.5(9) . .
C4 C2 C4 90.7(11) 5 .
N2 C2 C2 52.0(7) . 2_565
C3 C2 C2 55.3(5) . 2_565
C4 C2 C2 90.3(7) 5 2_565
C4 C2 C2 90.3(7) . 2_565
C2 C3 C2 69.3(11) 2_565 .
N2 C4 C5 107.1(12) . .
N2 C4 C2 55.7(5) . .
C5 C4 C2 125.5(10) . .
N2 C4 C2 55.7(5) . 18
C5 C4 C2 125.5(10) . 18
C2 C4 C2 89.3(11) . 18
N2 C4 C4 52.1(7) . 21_565
C5 C4 C4 55.1(7) . 21_565
C2 C4 C4 89.7(7) . 21_565
C2 C4 C4 89.7(7) 18 21_565
C4 C5 C4 69.9(13) . 21_565
C7 N3 C7 104.3(9) 3 4
C7 N3 C7 67.9(5) 3 2
C7 N3 C7 67.9(5) 4 2
C7 N3 C7 67.9(5) 3 .
C7 N3 C7 67.9(5) 4 .
C7 N3 C7 104.3(9) 2 .
C7 N3 C6 111.6(3) 3 2
C7 N3 C6 111.6(3) 4 2
C7 N3 C6 74.8(5) 2 2
C7 N3 C6 179.1(8) . 2
C7 N3 C6 179.1(8) 3 4
C7 N3 C6 74.8(5) 4 4
C7 N3 C6 111.6(3) 2 4
C7 N3 C6 111.6(3) . 4
C6 N3 C6 68.9(5) 2 4
C7 N3 C6 74.8(5) 3 3
C7 N3 C6 179.1(8) 4 3
C7 N3 C6 111.6(3) 2 3
C7 N3 C6 111.6(3) . 3
C6 N3 C6 68.9(5) 2 3
C6 N3 C6 106.2(10) 4 3
C7 N3 C6 111.6(3) 3 .
C7 N3 C6 111.6(3) 4 .
C7 N3 C6 179.1(8) 2 .
C7 N3 C6 74.8(5) . .
C6 N3 C6 106.2(10) 2 .
C6 N3 C6 68.8(5) 4 .
C6 N3 C6 68.8(5) 3 .
N3 C6 C8 107.9(6) . .
N3 C6 C6 55.6(3) . 4
C8 C6 C6 125.3(2) . 4
N3 C6 C6 55.6(3) . 3
C8 C6 C6 125.3(2) . 3
C6 C6 C6 90.000(1) 4 3
N3 C6 C7 52.3(4) . .
C8 C6 C7 55.5(5) . .
C6 C6 C7 89.5(3) 4 .
C6 C6 C7 89.5(3) 3 .
N3 C7 C8 108.8(6) . .
N3 C7 C7 56.1(2) . 4
C8 C7 C7 126.2(3) . 4
N3 C7 C7 56.1(2) . 3
C8 C7 C7 126.2(3) . 3
C7 C7 C7 90.001(1) 4 3
N3 C7 C6 52.9(5) . .
C8 C7 C6 55.9(5) . .
C7 C7 C6 90.5(3) 4 .
C7 C7 C6 90.5(3) 3 .
C7 C8 C6 68.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 N1 2.384(6) .
Er1 N1 2.384(6) 17
Er1 N1 2.384(6) 20
Er1 N1 2.384(6) 2
Er1 N1 2.384(6) 18
Er1 N1 2.384(6) 3
Er1 N1 2.384(6) 19
Er1 N1 2.384(6) 4
S1 C1 1.564(6) .
C1 N1 1.139(8) .
N2 C2 1.503(12) 18
N2 C2 1.503(12) 2_565
N2 C2 1.503(12) 17_565
N2 C2 1.503(12) .
N2 C4 1.519(14) 21_565
N2 C4 1.519(14) 5
N2 C4 1.519(14) 17_565
N2 C4 1.519(14) .
C2 C3 1.628(15) .
C2 C4 1.684(19) 5
C2 C4 1.684(19) .
C2 C2 1.85(3) 2_565
C3 C2 1.628(15) 2_565
C4 C5 1.631(16) .
C4 C2 1.684(19) 18
C4 C4 1.87(3) 21_565
C5 C4 1.631(16) 21_565
N3 C7 1.520(11) 3
N3 C7 1.520(11) 4
N3 C7 1.520(11) 2
N3 C7 1.520(11) .
N3 C6 1.531(10) 2
N3 C6 1.531(10) 4
N3 C6 1.531(10) 3
N3 C6 1.531(10) .
C6 C8 1.647(12) .
C6 C6 1.731(16) 4
C6 C6 1.731(16) 3
C6 C7 1.853(12) .
C7 C8 1.640(12) .
C7 C7 1.697(16) 4
C7 C7 1.697(16) 3
