#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:03:10 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060231.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_7060231
loop_
_publ_author_name
'Kong, Ming'
'Feng, Xin'
'Li, Jing'
'Wang, Jia'
'Zhang, Yi-Quan'
'Song, You'
_publ_section_title
;
 Switchable slow relaxation of magnetization in photochromic
 dysprosium(iii) complexes manipulated by a dithienylethene ligand
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20129
_journal_page_last               20136
_journal_paper_doi               10.1039/D0NJ04457A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C17 H20 N2 O S2'
_chemical_formula_sum            'C17 H20 N2 O S2'
_chemical_formula_weight         332.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.790(3)
_cell_angle_beta                 101.096(2)
_cell_angle_gamma                108.161(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4367(7)
_cell_length_b                   8.9281(7)
_cell_length_c                   13.7147(13)
_cell_measurement_reflns_used    6656
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.90
_cell_measurement_theta_min      2.92
_cell_volume                     830.18(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6110
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.906
_diffrn_reflns_theta_min         2.922
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.4191.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0490
_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)+(0.0601P)²+0.5873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2784
_reflns_number_total             2843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04457a2.cif
_cod_data_source_block           a_a_CCDC1
_cod_database_code               7060231
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.702
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73247(8) 0.61283(6) 0.96163(4) 0.0269(2) Uani 1 1 d . . . . .
S2 S 0.04732(8) 0.06200(6) 0.80638(4) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.5914(3) 0.2783(2) 0.42495(12) 0.0337(4) Uani 1 1 d . . . . .
N1 N 0.6360(3) 0.4194(2) 0.58884(13) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.4128(3) 0.1784(2) 0.53936(13) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.7945(3) 0.5612(3) 0.58509(18) 0.0301(5) Uani 1 1 d . . . . .
H1A H 0.919904 0.550297 0.613930 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.784593 0.657167 0.624480 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.786156 0.571980 0.514342 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.5512(3) 0.2909(3) 0.50841(16) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.2687(4) 0.0348(3) 0.46985(18) 0.0329(5) Uani 1 1 d . . . . .
H3A H 0.249292 -0.056904 0.503635 0.049 Uiso 1 1 calc GR . . . .
H3B H 0.315328 0.011697 0.409324 0.049 Uiso 1 1 calc GR . . . .
H3C H 0.144653 0.052853 0.449811 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.5522(3) 0.3872(2) 0.67088(15) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.4124(3) 0.2381(2) 0.63937(15) 0.0223(4) Uani 1 1 d . . . . .
C6 C 0.6160(3) 0.4971(2) 0.77029(15) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.6076(3) 0.6572(2) 0.78564(16) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.565439 0.704295 0.731532 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6654(3) 0.7345(3) 0.88430(16) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.6718(4) 0.8996(3) 0.92890(18) 0.0304(5) Uani 1 1 d . . . . .
H9A H 0.599621 0.892587 0.981842 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.611913 0.944365 0.875400 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.807931 0.969841 0.958584 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.6809(3) 0.4561(2) 0.85960(16) 0.0238(5) Uani 1 1 d . . . . .
C11 C 0.7051(4) 0.3015(3) 0.87797(18) 0.0325(5) Uani 1 1 d . . . . .
H11A H 0.826539 0.324880 0.929841 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.710460 0.239298 0.814662 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.594116 0.238962 0.901449 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.1167(4) 0.3508(3) 0.7368(2) 0.0378(6) Uani 1 1 d . . . . .
H12A H -0.024952 0.326086 0.721560 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.168425 0.400829 0.683909 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.178302 0.425275 0.802843 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.1601(3) 0.1985(3) 0.73972(16) 0.0245(5) Uani 1 1 d . . . . .
C14 C 0.2839(3) 0.1448(2) 0.69487(15) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.2847(3) -0.0093(2) 0.71448(16) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.360793 -0.064407 0.687644 0.030 Uiso 1 1 calc R . . . .
C16 C 0.1672(3) -0.0687(2) 0.77461(16) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.1447(4) -0.2170(3) 0.81762(19) 0.0313(5) Uani 1 1 d . . . . .
H17A H 0.204637 -0.185893 0.890897 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.209322 -0.282212 0.784690 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.005558 -0.279949 0.805436 0.047 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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
_geom_angle_publ_flag
C10 S1 C8 92.68(10) . . ?
C13 S2 C16 92.97(10) . . ?
C2 N1 C1 121.72(18) . . ?
C2 N1 C4 110.11(18) . . ?
C4 N1 C1 128.12(19) . . ?
C2 N2 C3 122.74(19) . . ?
C2 N2 C5 109.63(18) . . ?
C5 N2 C3 126.71(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 127.0(2) . . ?
O1 C2 N2 127.0(2) . . ?
N1 C2 N2 105.94(17) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C6 123.99(18) . . ?
C5 C4 N1 106.76(18) . . ?
C5 C4 C6 129.22(19) . . ?
N2 C5 C14 122.82(19) . . ?
C4 C5 N2 107.54(19) . . ?
C4 C5 C14 129.60(19) . . ?
C7 C6 C4 123.84(18) . . ?
C10 C6 C4 123.70(19) . . ?
C10 C6 C7 112.39(19) . . ?
C6 C7 H7 123.1 . . ?
C8 C7 C6 113.72(18) . . ?
C8 C7 H7 123.1 . . ?
C7 C8 S1 110.50(16) . . ?
C7 C8 C9 128.6(2) . . ?
C9 C8 S1 120.85(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 S1 110.70(16) . . ?
C6 C10 C11 129.7(2) . . ?
C11 C10 S1 119.59(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C12 C13 S2 120.61(17) . . ?
C14 C13 S2 110.54(15) . . ?
C14 C13 C12 128.8(2) . . ?
C13 C14 C5 124.03(18) . . ?
C13 C14 C15 112.45(19) . . ?
C15 C14 C5 123.38(19) . . ?
C14 C15 H15 123.0 . . ?
C16 C15 C14 113.92(19) . . ?
C16 C15 H15 123.0 . . ?
C15 C16 S2 110.10(16) . . ?
C15 C16 C17 128.5(2) . . ?
C17 C16 S2 121.25(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.732(2) . ?
S1 C10 1.729(2) . ?
S2 C13 1.728(2) . ?
S2 C16 1.733(2) . ?
O1 C2 1.237(3) . ?
N1 C1 1.452(3) . ?
N1 C2 1.367(3) . ?
N1 C4 1.408(3) . ?
N2 C2 1.374(3) . ?
N2 C3 1.456(3) . ?
N2 C5 1.403(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.359(3) . ?
C4 C6 1.465(3) . ?
C5 C14 1.464(3) . ?
C6 C7 1.439(3) . ?
C6 C10 1.368(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.353(3) . ?
C8 C9 1.500(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.494(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.496(3) . ?
C13 C14 1.367(3) . ?
C14 C15 1.439(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.354(3) . ?
C16 C17 1.497(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
