#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:33:12 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/59/7125924.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_7125924
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 Ho N11 O0 S7'
_chemical_formula_weight         1011.85
_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                   11.4039(4)
_cell_length_b                   11.4039(4)
_cell_length_c                   22.5714(8)
_cell_measurement_reflns_used    25910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      1.80
_cell_volume                     2935.39(18)
_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 0.985
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.092
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.4352
_exptl_absorpt_correction_T_min  0.3733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1043P)²+2.4878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1615
_reflns_number_total             1615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07612c2.cif
_cod_data_source_block           i4mmm_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7125915--7125930.cif.'
_cod_original_cell_volume        2935.4(2)
_cod_database_code               7125924
_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
Ho1 Ho 0.0000 0.0000 0.0000 0.02695(12) Uani 1 16 d S T P
S1 S 0.25627(11) 0.25627(11) 0.13194(7) 0.0720(5) Uani 0.875 2 d S T P
C1 C 0.1782(3) 0.1782(3) 0.0917(3) 0.0582(12) Uani 0.875 2 d S T P
N1 N 0.1210(3) 0.1210(3) 0.0612(3) 0.0746(16) Uani 0.875 2 d S T P
N2 N 0.0000 0.5000 0.0000 0.102(6) Uani 1 8 d DS T P
C2 C 0.0000 0.5801(11) -0.0524(7) 0.131(6) Uani 0.5 2 d DS T P
C3 C 0.0000 0.5000 -0.1123(7) 0.150(5) Uani 1 4 d DS T P
C4 C -0.1054(15) 0.5809(12) 0.0000 0.131(6) Uani 0.5 2 d DS T P
C5 C -0.2238(19) 0.5000 0.0000 0.150(5) Uani 1 4 d DS T P
N3 N 0.0000 0.0000 0.2533(3) 0.0528(16) Uani 1 8 d DS T P
C6 C 0.1081(11) 0.0000 0.2132(4) 0.084(5) Uani 0.5 2 d DS T P
C7 C 0.1056(7) 0.0000 0.2944(3) 0.0494(16) Uani 0.5 2 d DS T P
C8 C 0.2259(6) 0.0000 0.2551(5) 0.091(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'
Ho Ho -0.2175 4.6783 '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 Ho1 N1 180.0 . 17
N1 Ho1 N1 109.48(16) . 20
N1 Ho1 N1 70.52(16) 17 20
N1 Ho1 N1 109.4(3) . 2
N1 Ho1 N1 70.6(3) 17 2
N1 Ho1 N1 109.48(16) 20 2
N1 Ho1 N1 70.6(3) . 18
N1 Ho1 N1 109.4(3) 17 18
N1 Ho1 N1 70.52(16) 20 18
N1 Ho1 N1 180.0(4) 2 18
N1 Ho1 N1 70.52(16) . 3
N1 Ho1 N1 109.48(16) 17 3
N1 Ho1 N1 70.6(3) 20 3
N1 Ho1 N1 70.52(16) 2 3
N1 Ho1 N1 109.48(16) 18 3
N1 Ho1 N1 109.48(16) . 19
N1 Ho1 N1 70.52(16) 17 19
N1 Ho1 N1 109.4(3) 20 19
N1 Ho1 N1 109.48(16) 2 19
N1 Ho1 N1 70.52(16) 18 19
N1 Ho1 N1 180.0(3) 3 19
N1 Ho1 N1 70.52(16) . 4
N1 Ho1 N1 109.48(16) 17 4
N1 Ho1 N1 180.0(4) 20 4
N1 Ho1 N1 70.52(16) 2 4
N1 Ho1 N1 109.48(16) 18 4
N1 Ho1 N1 109.4(3) 3 4
N1 Ho1 N1 70.6(3) 19 4
N1 C1 S1 179.0(7) . .
C1 N1 Ho1 178.5(6) . .
C2 N2 C2 180.0(8) 18 2_565
C2 N2 C2 75.3(13) 18 17_565
C2 N2 C2 104.7(13) 2_565 17_565
C2 N2 C2 104.7(13) 18 .
C2 N2 C2 75.3(13) 2_565 .
C2 N2 C2 180.0 17_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
C2 N2 C4 111.9(5) . 21_565
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
C2 N2 C4 68.1(5) . 5
C4 N2 C4 180.0(8) 21_565 5
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
C2 N2 C4 111.9(5) . 17_565
C4 N2 C4 105.0(13) 21_565 17_565
C4 N2 C4 75.0(13) 5 17_565
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 68.1(5) . .
C4 N2 C4 75.0(13) 21_565 .
C4 N2 C4 105.0(13) 5 .
C4 N2 C4 180.0(8) 17_565 .
N2 C2 C3 108.3(10) . .
N2 C2 C4 56.5(5) . 5
C3 C2 C4 125.8(8) . 5
N2 C2 C4 56.5(5) . .
C3 C2 C4 125.8(8) . .
C4 C2 C4 90.9(10) 5 .
N2 C2 C2 52.3(6) . 2_565
C3 C2 C2 55.9(5) . 2_565
C4 C2 C2 90.3(6) 5 2_565
C4 C2 C2 90.3(6) . 2_565
C2 C3 C2 68.1(9) . 2_565
N2 C4 C5 108.1(11) . .
N2 C4 C2 55.4(5) . 18
C5 C4 C2 125.8(9) . 18
N2 C4 C2 55.4(5) . .
C5 C4 C2 125.8(9) . .
C2 C4 C2 89.1(10) 18 .
N2 C4 C4 52.5(6) . 21_565
C5 C4 C4 55.7(6) . 21_565
C2 C4 C4 89.7(6) 18 21_565
C2 C4 C4 89.7(6) . 21_565
C4 C5 C4 68.7(12) . 21_565
C7 N3 C7 104.8(8) 3 4
C7 N3 C7 68.2(4) 3 2
C7 N3 C7 68.2(4) 4 2
C7 N3 C7 68.2(4) 3 .
C7 N3 C7 68.2(4) 4 .
C7 N3 C7 104.8(8) 2 .
C7 N3 C6 111.2(3) 3 2
C7 N3 C6 111.2(3) 4 2
C7 N3 C6 73.9(6) 2 2
C7 N3 C6 178.7(8) . 2
C7 N3 C6 178.7(8) 3 4
C7 N3 C6 73.9(6) 4 4
C7 N3 C6 111.2(3) 2 4
C7 N3 C6 111.2(3) . 4
C6 N3 C6 69.5(6) 2 4
C7 N3 C6 73.9(6) 3 3
C7 N3 C6 178.7(8) 4 3
C7 N3 C6 111.2(3) 2 3
C7 N3 C6 111.2(3) . 3
C6 N3 C6 69.5(6) 2 3
C6 N3 C6 107.4(11) 4 3
C7 N3 C6 111.2(3) 3 .
C7 N3 C6 111.2(3) 4 .
C7 N3 C6 178.7(8) 2 .
C7 N3 C6 73.9(6) . .
C6 N3 C6 107.4(11) 2 .
C6 N3 C6 69.5(6) 4 .
C6 N3 C6 69.5(6) 3 .
N3 C6 C8 108.6(6) . .
N3 C6 C6 55.3(3) . 4
C8 C6 C6 125.3(2) . 4
N3 C6 C6 55.3(3) . 3
C8 C6 C6 125.3(2) . 3
C6 C6 C6 90.001(1) 4 3
N3 C6 C7 52.8(4) . .
C8 C6 C7 55.8(4) . .
C6 C6 C7 89.4(3) 4 .
C6 C6 C7 89.4(3) 3 .
N3 C7 C8 109.5(6) . .
N3 C7 C7 55.9(2) . 4
C8 C7 C7 126.4(2) . 4
N3 C7 C7 55.9(2) . 3
C8 C7 C7 126.4(2) . 3
C7 C7 C7 90.000(1) 4 3
N3 C7 C6 53.3(5) . .
C8 C7 C6 56.2(5) . .
C7 C7 C6 90.6(3) 4 .
C7 C7 C6 90.6(3) 3 .
C7 C8 C6 68.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 N1 2.391(5) .
Ho1 N1 2.391(5) 17
Ho1 N1 2.391(5) 20
Ho1 N1 2.391(5) 2
Ho1 N1 2.391(5) 18
Ho1 N1 2.391(5) 3
Ho1 N1 2.391(5) 19
Ho1 N1 2.391(5) 4
S1 C1 1.551(6) .
C1 N1 1.152(7) .
N2 C2 1.495(12) 18
N2 C2 1.495(12) 2_565
N2 C2 1.495(12) 17_565
N2 C2 1.495(12) .
N2 C4 1.515(14) 21_565
N2 C4 1.515(14) 5
N2 C4 1.515(14) 17_565
N2 C4 1.515(14) .
C2 C3 1.632(14) .
C2 C4 1.687(18) 5
C2 C4 1.687(18) .
C2 C2 1.83(3) 2_565
C3 C2 1.632(14) 2_565
C4 C5 1.635(16) .
C4 C2 1.687(18) 18
C4 C4 1.85(3) 21_565
C5 C4 1.635(16) 21_565
N3 C7 1.519(8) 3
N3 C7 1.519(8) 4
N3 C7 1.519(8) 2
N3 C7 1.519(8) .
N3 C6 1.529(10) 2
N3 C6 1.529(10) 4
N3 C6 1.529(10) 3
N3 C6 1.529(10) .
C6 C8 1.643(13) .
C6 C6 1.743(19) 4
C6 C6 1.743(19) 3
C6 C7 1.832(11) .
C7 C8 1.634(10) .
C7 C7 1.702(12) 4
C7 C7 1.702(12) 3
