#------------------------------------------------------------------------------
#$Date: 2020-03-05 00:33:12 +0100 (jue 05 de mar de 2020) $
#$Revision: 248808 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/59/7125923.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_7125923
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 Nd O0 S7'
_chemical_formula_weight         991.16
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 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            1
_cell_length_a                   11.3976(4)
_cell_length_b                   11.3976(4)
_cell_length_c                   11.3976(4)
_cell_measurement_reflns_used    25898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.133
_cell_measurement_theta_min      1.787
_cell_volume                     1480.61(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 0.989
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0044
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.113
_diffrn_reflns_theta_min         1.787
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.4352
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       block
_exptl_crystal_F_000             483
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.058
_refine_diff_density_max         2.573
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         625
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0502
_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)+(0.1244P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                625
_reflns_number_total             625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07612c2.cif
_cod_data_source_block           pm3m_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7125915--7125930.cif.'
_cod_original_cell_volume        1480.61(16)
_cod_database_code               7125923
_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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
Nd1 Nd 0.0000 0.0000 0.0000 0.0180(2) Uani 1 48 d S T P
N2 N 0.0000 0.0000 0.5000 0.141(13) Uani 1 16 d S T P
C2 C 0.0000 0.104(2) 0.4165(13) 0.158(12) Uani 0.5 2 d S T P
N3 N 0.5000 0.5000 0.5000 0.028(3) Uani 1 48 d S T P
C3 C 0.0000 0.228(2) 0.5000 0.155(7) Uani 1 4 d S T P
C4 C 0.4053(18) 0.4053(18) 0.5000 0.076(5) Uani 0.3332 4 d DS T P
C5 C 0.3003(11) 0.5000 0.5000 0.076(5) Uani 0.6664 8 d DS T P
S1 S 0.26218(17) 0.26218(17) 0.26218(17) 0.0946(14) Uani 0.875 6 d S T P
C1 C 0.1831(5) 0.1831(5) 0.1831(5) 0.063(3) Uani 0.875 6 d S T P
N1 N 0.1253(5) 0.1253(5) 0.1253(5) 0.080(4) Uani 0.875 6 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'
Nd Nd -0.1943 3.0179 '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 Nd1 N1 180.0(4) . 25
N1 Nd1 N1 70.5 . 28
N1 Nd1 N1 109.5 25 28
N1 Nd1 N1 109.5 . 2
N1 Nd1 N1 70.5 25 2
N1 Nd1 N1 70.5 28 2
N1 Nd1 N1 70.5 . 26
N1 Nd1 N1 109.5 25 26
N1 Nd1 N1 109.5 28 26
N1 Nd1 N1 180.0(6) 2 26
N1 Nd1 N1 109.5 . 3
N1 Nd1 N1 70.5 25 3
N1 Nd1 N1 70.5 28 3
N1 Nd1 N1 109.5 2 3
N1 Nd1 N1 70.5 26 3
N1 Nd1 N1 70.5 . 27
N1 Nd1 N1 109.5 25 27
N1 Nd1 N1 109.5 28 27
N1 Nd1 N1 70.5 2 27
N1 Nd1 N1 109.5 26 27
N1 Nd1 N1 180.0(6) 3 27
N1 Nd1 N1 109.5 . 4
N1 Nd1 N1 70.5 25 4
N1 Nd1 N1 180.0(4) 28 4
N1 Nd1 N1 109.5 2 4
N1 Nd1 N1 70.5 26 4
N1 Nd1 N1 109.5 3 4
N1 Nd1 N1 70.5 27 4
C2 N2 C2 67.0(10) . 37
C2 N2 C2 113.0(10) . 13_556
C2 N2 C2 180.0(8) 37 13_556
C2 N2 C2 102.6(18) . 2
C2 N2 C2 67.0(10) 37 2
C2 N2 C2 113.0(10) 13_556 2
C2 N2 C2 77.4(18) . 26_556
C2 N2 C2 113.0(10) 37 26_556
C2 N2 C2 67.0(10) 13_556 26_556
C2 N2 C2 180.0(8) 2 26_556
C2 N2 C2 67.0(10) . 38
C2 N2 C2 102.6(18) 37 38
C2 N2 C2 77.4(18) 13_556 38
C2 N2 C2 67.0(10) 2 38
C2 N2 C2 113.0(10) 26_556 38
C2 N2 C2 180.0 . 25_556
C2 N2 C2 113.0(10) 37 25_556
C2 N2 C2 67.0(10) 13_556 25_556
C2 N2 C2 77.4(18) 2 25_556
C2 N2 C2 102.6(18) 26_556 25_556
C2 N2 C2 113.0(10) 38 25_556
C2 N2 C2 113.0(10) . 14_556
C2 N2 C2 77.4(18) 37 14_556
C2 N2 C2 102.6(18) 13_556 14_556
C2 N2 C2 113.0(10) 2 14_556
C2 N2 C2 67.0(10) 26_556 14_556
C2 N2 C2 180.0(13) 38 14_556
C2 N2 C2 67.0(10) 25_556 14_556
N2 C2 C2 56.5(5) . 37
N2 C2 C2 56.5(5) . 38
C2 C2 C2 90.001(1) 37 38
N2 C2 C3 107.2(11) . .
C2 C2 C3 125.9(3) 37 .
C2 C2 C3 125.9(3) 38 .
N2 C2 C2 51.3(9) . 26_556
C2 C2 C2 90.001(2) 37 26_556
C2 C2 C2 90.001(1) 38 26_556
C3 C2 C2 55.9(7) . 26_556
C4 N3 C4 180.0 33_666 9
C4 N3 C4 60.000(1) 33_666 25_666
C4 N3 C4 120.000(1) 9 25_666
C4 N3 C4 60.0 33_666 29_666
C4 N3 C4 120.0 9 29_666
C4 N3 C4 60.0 25_666 29_666
C4 N3 C4 120.000(2) 33_666 5
C4 N3 C4 60.000(1) 9 5
C4 N3 C4 120.000(2) 25_666 5
C4 N3 C4 180.0 29_666 5
C4 N3 C4 90.000(3) 33_666 35_655
C4 N3 C4 90.000(1) 9 35_655
C4 N3 C4 60.000(2) 25_666 35_655
C4 N3 C4 120.000(2) 29_666 35_655
C4 N3 C4 60.000(2) 5 35_655
C4 N3 C4 120.000(1) 33_666 27_565
C4 N3 C4 60.0 9 27_565
C4 N3 C4 90.0 25_666 27_565
C4 N3 C4 60.000(1) 29_666 27_565
C4 N3 C4 120.000(1) 5 27_565
C4 N3 C4 120.0 35_655 27_565
C4 N3 C4 120.000(2) 33_666 7_665
C4 N3 C4 60.0 9 7_665
C4 N3 C4 60.0 25_666 7_665
C4 N3 C4 90.000(3) 29_666 7_665
C4 N3 C4 90.000(1) 5 7_665
C4 N3 C4 60.0 35_655 7_665
C4 N3 C4 60.0 27_565 7_665
C4 N3 C4 60.0 33_666 31_556
C4 N3 C4 120.000(2) 9 31_556
C4 N3 C4 120.000(1) 25_666 31_556
C4 N3 C4 90.000(1) 29_666 31_556
C4 N3 C4 90.000(3) 5 31_556
C4 N3 C4 120.000(1) 35_655 31_556
C4 N3 C4 120.000(1) 27_565 31_556
C4 N3 C4 180.0 7_665 31_556
C4 N3 C4 60.0 33_666 3_656
C4 N3 C4 120.000(1) 9 3_656
C4 N3 C4 90.000(3) 25_666 3_656
C4 N3 C4 120.000(2) 29_666 3_656
C4 N3 C4 60.0 5 3_656
C4 N3 C4 60.0 35_655 3_656
C4 N3 C4 180.0 27_565 3_656
C4 N3 C4 120.000(2) 7_665 3_656
C4 N3 C4 60.0 31_556 3_656
C4 N3 C4 90.000(1) 33_666 11_566
C4 N3 C4 90.000(3) 9 11_566
C4 N3 C4 120.0 25_666 11_566
C4 N3 C4 60.000(1) 29_666 11_566
C4 N3 C4 120.000(2) 5 11_566
C4 N3 C4 180.0 35_655 11_566
C4 N3 C4 60.000(1) 27_565 11_566
C4 N3 C4 120.000(2) 7_665 11_566
C4 N3 C4 60.000(1) 31_556 11_566
C4 N3 C4 120.000(1) 3_656 11_566
C4 N3 C4 120.000(2) 33_666 .
C4 N3 C4 60.000(2) 9 .
C4 N3 C4 180.0 25_666 .
C4 N3 C4 120.000(2) 29_666 .
C4 N3 C4 60.000(1) 5 .
C4 N3 C4 120.000(2) 35_655 .
C4 N3 C4 90.000(3) 27_565 .
C4 N3 C4 120.000(1) 7_665 .
C4 N3 C4 60.000(2) 31_556 .
C4 N3 C4 90.000(3) 3_656 .
C4 N3 C4 60.000(2) 11_566 .
C2 C3 C2 68.1(13) 26_556 .
C4 C4 C4 59.999(1) 11_566 31_556
C4 C4 C4 89.999(8) 11_566 9
C4 C4 C4 119.998(13) 31_556 9
C4 C4 C4 119.998(14) 11_566 5
C4 C4 C4 89.999(12) 31_556 5
C4 C4 C4 59.999(1) 9 5
C4 C4 N3 59.999(4) 11_566 .
C4 C4 N3 59.999(3) 31_556 .
C4 C4 N3 59.999(4) 9 .
C4 C4 N3 59.999(3) 5 .
C4 C4 C5 121.7(6) 11_566 5
C4 C4 C5 61.7(6) 31_556 5
C4 C4 C5 121.7(6) 9 5
C4 C4 C5 61.7(6) 5 5
N3 C4 C5 92.9(10) . 5
C4 C4 C5 61.7(6) 11_566 .
C4 C4 C5 121.7(6) 31_556 .
C4 C4 C5 61.7(6) 9 .
C4 C4 C5 121.7(6) 5 .
N3 C4 C5 92.9(10) . .
C5 C4 C5 174(2) 5 .
C4 C5 C4 84(2) . 27_565
C4 C5 C4 56.6(12) . 11_566
C4 C5 C4 56.6(12) 27_565 11_566
C4 C5 C4 56.6(12) . 9
C4 C5 C4 56.6(12) 27_565 9
C4 C5 C4 84(2) 11_566 9
N1 C1 S1 180.0(13) . .
C1 N1 Nd1 180.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N1 2.473(10) .
Nd1 N1 2.473(10) 25
Nd1 N1 2.473(10) 28
Nd1 N1 2.473(10) 2
Nd1 N1 2.473(10) 26
Nd1 N1 2.473(10) 3
Nd1 N1 2.473(10) 27
Nd1 N1 2.473(10) 4
N2 C2 1.52(2) .
N2 C2 1.52(2) 37
N2 C2 1.52(2) 13_556
N2 C2 1.52(2) 2
N2 C2 1.52(2) 26_556
N2 C2 1.52(2) 38
N2 C2 1.52(2) 25_556
N2 C2 1.52(2) 14_556
C2 C2 1.68(4) 37
C2 C2 1.68(4) 38
C2 C3 1.70(3) .
C2 C2 1.90(3) 26_556
N3 C4 1.53(3) 33_666
N3 C4 1.53(3) 9
N3 C4 1.53(3) 25_666
N3 C4 1.53(3) 29_666
N3 C4 1.53(3) 5
N3 C4 1.53(3) 35_655
N3 C4 1.53(3) 27_565
N3 C4 1.53(3) 7_665
N3 C4 1.53(3) 31_556
N3 C4 1.53(3) 3_656
N3 C4 1.53(3) 11_566
N3 C4 1.53(3) .
C3 C2 1.70(3) 26_556
C4 C4 1.53(3) 11_566
C4 C4 1.53(3) 31_556
C4 C4 1.53(3) 9
C4 C4 1.53(3) 5
C4 C5 1.612(9) 5
C4 C5 1.612(9) .
C5 C4 1.612(9) 27_565
C5 C4 1.612(9) 11_566
C5 C4 1.612(9) 9
S1 C1 1.561(11) .
C1 N1 1.141(13) .
