#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:58:48 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049255.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_7049255
loop_
_publ_author_name
'Yang, Zhao-Fu'
'Tian, Yong-Mei'
'Zhang, Wan-Ying'
'Chen, Peng'
'Li, Hong-Feng'
'Zhang, Yi-Quan'
'Sun, Wen-Bin'
_publ_section_title
;
 High local coordination symmetry around the spin center and the alignment
 between magnetic and symmetric axes together play a crucial role in
 single-molecule magnet performance.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4931
_journal_page_last               4940
_journal_paper_doi               10.1039/c9dt00058e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H30 Cl4 Dy2 N8 O4'
_chemical_formula_weight         1129.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.014(5)
_cell_angle_beta                 104.323(5)
_cell_angle_gamma                98.006(5)
_cell_formula_units_Z            1
_cell_length_a                   9.0284(6)
_cell_length_b                   10.4527(7)
_cell_length_c                   11.2508(7)
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9618
_cell_measurement_theta_min      3.0262
_cell_volume                     998.30(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.026
_diffrn_reflns_theta_min         3.032
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,

Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)

(compiled Jan 23 2012,18:06:46)

Empirical absorption correction using 
spherical harmonics,
 
implemented in SCALE3 ABSPACK 
scaling algorithm.

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3897
_reflns_number_total             4464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00058e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7049253--7049258.cif.'
_cod_original_cell_volume        998.31(11)
_cod_database_code               7049255
_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'
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
Dy1 Dy 0.43688(2) 0.42292(2) 0.32941(2) 0.02948(8) Uani 1 1 d . .
Cl1 Cl 0.52381(16) 0.20042(12) 0.35442(12) 0.0522(3) Uani 1 1 d . .
O1 O 0.1909(4) 0.3053(3) 0.2025(3) 0.0469(9) Uani 1 1 d . .
C16 C -0.2558(6) 0.0958(5) 0.0305(5) 0.0552(14) Uani 1 1 d . .
H16 H -0.3258 0.0806 0.0773 0.066 Uiso 1 1 calc R U
C7 C 0.9328(5) 0.5428(4) 0.1849(4) 0.0388(11) Uani 1 1 d . .
H7 H 1.0226 0.5639 0.1600 0.047 Uiso 1 1 calc R U
N1 N 0.6660(4) 0.4739(3) 0.2570(3) 0.0280(8) Uani 1 1 d . .
N3 N 0.2706(4) 0.2648(3) 0.0306(3) 0.0360(9) Uani 1 1 d . .
H3 H 0.2537 0.2303 -0.0472 0.043 Uiso 1 1 calc R U
C6 C 0.9331(5) 0.5902(4) 0.3102(4) 0.0338(10) Uani 1 1 d . .
N2 N 0.4135(4) 0.3346(3) 0.1021(3) 0.0312(8) Uani 1 1 d . .
C5 C 0.7931(5) 0.5511(4) 0.3422(4) 0.0276(9) Uani 1 1 d . .
C3 C 1.0459(5) 0.7079(5) 0.5176(4) 0.0492(14) Uani 1 1 d . .
H3A H 1.1307 0.7611 0.5782 0.059 Uiso 1 1 calc R U
C4 C 1.0604(5) 0.6700(5) 0.4024(4) 0.0435(12) Uani 1 1 d . .
H4 H 1.1534 0.6962 0.3838 0.052 Uiso 1 1 calc R U
C11 C 0.1582(5) 0.2537(4) 0.0905(4) 0.0339(10) Uani 1 1 d . .
C9 C 0.6712(5) 0.4333(4) 0.1400(4) 0.0328(10) Uani 1 1 d . .
C12 C 0.0014(5) 0.1817(4) 0.0206(4) 0.0354(10) Uani 1 1 d . .
C1 C 0.7807(5) 0.5907(4) 0.4650(4) 0.0313(10) Uani 1 1 d . .
C8 C 0.8045(5) 0.4676(5) 0.1011(4) 0.0389(11) Uani 1 1 d . .
H8 H 0.8046 0.4390 0.0186 0.047 Uiso 1 1 calc R U
C2 C 0.9094(5) 0.6711(5) 0.5510(4) 0.0476(13) Uani 1 1 d . .
H2 H 0.9050 0.7011 0.6321 0.057 Uiso 1 1 calc R U
C17 C -0.1047(6) 0.1596(5) 0.0895(5) 0.0491(13) Uani 1 1 d . .
H17 H -0.0736 0.1881 0.1760 0.059 Uiso 1 1 calc R U
C13 C -0.0468(6) 0.1406(5) -0.1061(4) 0.0498(13) Uani 1 1 d . .
H13 H 0.0226 0.1557 -0.1534 0.060 Uiso 1 1 calc R U
C15 C -0.3023(6) 0.0553(5) -0.0963(5) 0.0579(15) Uani 1 1 d . .
H15 H -0.4044 0.0132 -0.1363 0.070 Uiso 1 1 calc R U
C10 C 0.5273(5) 0.3562(4) 0.0551(4) 0.0335(10) Uani 1 1 d . .
H10 H 0.5185 0.3243 -0.0287 0.040 Uiso 1 1 calc R U
O2 O 0.6462(3) 0.5494(3) 0.4910(2) 0.0325(7) Uani 1 1 d . .
C14 C -0.1981(6) 0.0766(6) -0.1650(5) 0.0634(17) Uani 1 1 d . .
H14 H -0.2295 0.0479 -0.2515 0.076 Uiso 1 1 calc R U
Cl2 Cl 0.36240(14) 0.62830(12) 0.24025(11) 0.0443(3) Uani 1 1 d . .
N4 N 0.2762(6) 0.1490(5) -0.2214(4) 0.0748(16) Uani 1 1 d . .
C18 C 0.2960(7) 0.1186(5) -0.3143(5) 0.0593(15) Uani 1 1 d . .
C19 C 0.3266(9) 0.0845(6) -0.4338(6) 0.093(2) Uani 1 1 d . .
H19A H 0.2492 0.1088 -0.4972 0.140 Uiso 1 1 calc R U
H19B H 0.3233 -0.0088 -0.4534 0.140 Uiso 1 1 calc R U
H19C H 0.4276 0.1306 -0.4304 0.140 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Dy1 O2 72.91(10) 2_666 .
O2 Dy1 O1 93.31(10) 2_666 .
O2 Dy1 O1 165.98(10) . .
O2 Dy1 N1 141.38(10) 2_666 .
O2 Dy1 N1 68.52(10) . .
O1 Dy1 N1 125.32(10) . .
O2 Dy1 N2 155.68(10) 2_666 .
O2 Dy1 N2 131.34(10) . .
O1 Dy1 N2 62.55(10) . .
N1 Dy1 N2 62.82(10) . .
O2 Dy1 Cl1 95.59(8) 2_666 .
O2 Dy1 Cl1 94.67(8) . .
O1 Dy1 Cl1 89.10(9) . .
N1 Dy1 Cl1 85.80(8) . .
N2 Dy1 Cl1 81.96(9) . .
O2 Dy1 Cl2 100.83(8) 2_666 .
O2 Dy1 Cl2 93.09(8) . .
O1 Dy1 Cl2 86.91(9) . .
N1 Dy1 Cl2 83.31(8) . .
N2 Dy1 Cl2 81.81(8) . .
Cl1 Dy1 Cl2 163.30(4) . .
O2 Dy1 Dy1 36.68(6) 2_666 2_666
O2 Dy1 Dy1 36.23(6) . 2_666
O1 Dy1 Dy1 129.94(7) . 2_666
N1 Dy1 Dy1 104.73(8) . 2_666
N2 Dy1 Dy1 167.48(8) . 2_666
Cl1 Dy1 Dy1 96.37(3) . 2_666
Cl2 Dy1 Dy1 98.62(3) . 2_666
C11 O1 Dy1 126.6(3) . .
C15 C16 C17 120.0(5) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C8 C7 C6 121.1(4) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C9 N1 C5 119.7(3) . .
C9 N1 Dy1 123.8(3) . .
C5 N1 Dy1 116.5(2) . .
C11 N3 N2 115.7(3) . .
C11 N3 H3 122.2 . .
N2 N3 H3 122.2 . .
C4 C6 C7 124.7(4) . .
C4 C6 C5 119.0(4) . .
C7 C6 C5 116.3(4) . .
C10 N2 N3 121.6(3) . .
C10 N2 Dy1 121.9(3) . .
N3 N2 Dy1 116.5(2) . .
N1 C5 C1 117.1(3) . .
N1 C5 C6 121.7(4) . .
C1 C5 C6 121.2(4) . .
C4 C3 C2 123.0(4) . .
C4 C3 H3A 118.5 . .
C2 C3 H3A 118.5 . .
C3 C4 C6 118.9(4) . .
C3 C4 H4 120.5 . .
C6 C4 H4 120.5 . .
O1 C11 N3 118.7(4) . .
O1 C11 C12 122.1(4) . .
N3 C11 C12 119.2(4) . .
N1 C9 C8 122.1(4) . .
N1 C9 C10 115.2(4) . .
C8 C9 C10 122.6(4) . .
C13 C12 C17 118.9(4) . .
C13 C12 C11 124.2(4) . .
C17 C12 C11 116.9(4) . .
O2 C1 C2 124.2(4) . .
O2 C1 C5 118.9(4) . .
C2 C1 C5 116.9(4) . .
C7 C8 C9 119.2(4) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C1 C2 C3 120.8(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C16 C17 C12 120.5(5) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.7 . .
C12 C13 C14 120.5(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C16 C15 C14 119.9(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
N2 C10 C9 116.2(4) . .
N2 C10 H10 121.9 . .
C9 C10 H10 121.9 . .
C1 O2 Dy1 134.0(2) . 2_666
C1 O2 Dy1 118.9(2) . .
Dy1 O2 Dy1 107.09(10) 2_666 .
C15 C14 C13 120.3(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
N4 C18 C19 177.4(7) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.315(3) 2_666
Dy1 O2 2.340(3) .
Dy1 O1 2.367(3) .
Dy1 N1 2.427(3) .
Dy1 N2 2.525(3) .
Dy1 Cl1 2.5901(13) .
Dy1 Cl2 2.6096(12) .
Dy1 Dy1 3.7438(4) 2_666
O1 C11 1.235(5) .
C16 C15 1.362(7) .
C16 C17 1.381(6) .
C16 H16 0.9300 .
C7 C8 1.350(6) .
C7 C6 1.419(6) .
C7 H7 0.9300 .
N1 C9 1.333(5) .
N1 C5 1.357(5) .
N3 C11 1.351(5) .
N3 N2 1.373(4) .
N3 H3 0.8600 .
C6 C4 1.401(6) .
C6 C5 1.422(5) .
N2 C10 1.276(5) .
C5 C1 1.415(6) .
C3 C4 1.339(6) .
C3 C2 1.397(6) .
C3 H3A 0.9300 .
C4 H4 0.9300 .
C11 C12 1.468(6) .
C9 C8 1.399(6) .
C9 C10 1.450(6) .
C12 C13 1.363(6) .
C12 C17 1.391(6) .
C1 O2 1.347(4) .
C1 C2 1.382(6) .
C8 H8 0.9300 .
C2 H2 0.9300 .
C17 H17 0.9300 .
C13 C14 1.383(6) .
C13 H13 0.9300 .
C15 C14 1.374(8) .
C15 H15 0.9300 .
C10 H10 0.9300 .
O2 Dy1 2.315(3) 2_666
C14 H14 0.9300 .
N4 C18 1.108(7) .
C18 C19 1.440(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C8 C7 C6 C4 -179.1(5) .
C8 C7 C6 C5 1.6(7) .
C11 N3 N2 C10 -177.3(4) .
C11 N3 N2 Dy1 1.1(5) .
C9 N1 C5 C1 -179.8(4) .
Dy1 N1 C5 C1 1.7(5) .
C9 N1 C5 C6 -0.1(6) .
Dy1 N1 C5 C6 -178.6(3) .
C4 C6 C5 N1 180.0(4) .
C7 C6 C5 N1 -0.7(6) .
C4 C6 C5 C1 -0.3(7) .
C7 C6 C5 C1 179.0(4) .
C2 C3 C4 C6 0.3(9) .
C7 C6 C4 C3 -179.8(5) .
C5 C6 C4 C3 -0.5(7) .
Dy1 O1 C11 N3 -0.9(6) .
Dy1 O1 C11 C12 179.5(3) .
N2 N3 C11 O1 -0.3(6) .
N2 N3 C11 C12 179.4(4) .
C5 N1 C9 C8 0.0(7) .
Dy1 N1 C9 C8 178.3(3) .
C5 N1 C9 C10 -177.4(4) .
Dy1 N1 C9 C10 0.9(5) .
O1 C11 C12 C13 169.6(5) .
N3 C11 C12 C13 -10.1(7) .
O1 C11 C12 C17 -7.8(7) .
N3 C11 C12 C17 172.5(4) .
N1 C5 C1 O2 0.7(6) .
C6 C5 C1 O2 -179.0(4) .
N1 C5 C1 C2 -179.0(4) .
C6 C5 C1 C2 1.4(7) .
C6 C7 C8 C9 -1.7(7) .
N1 C9 C8 C7 0.9(7) .
C10 C9 C8 C7 178.2(4) .
O2 C1 C2 C3 178.8(5) .
C5 C1 C2 C3 -1.6(8) .
C4 C3 C2 C1 0.8(9) .
C15 C16 C17 C12 -0.7(9) .
C13 C12 C17 C16 0.7(8) .
C11 C12 C17 C16 178.2(5) .
C17 C12 C13 C14 -0.8(8) .
C11 C12 C13 C14 -178.1(5) .
C17 C16 C15 C14 0.7(9) .
N3 N2 C10 C9 178.9(4) .
Dy1 N2 C10 C9 0.5(5) .
N1 C9 C10 N2 -0.9(6) .
C8 C9 C10 N2 -178.3(4) .
C2 C1 O2 Dy1 -2.3(7) 2_666
C5 C1 O2 Dy1 178.1(3) 2_666
C2 C1 O2 Dy1 176.7(4) .
C5 C1 O2 Dy1 -2.9(5) .
C16 C15 C14 C13 -0.8(9) .
C12 C13 C14 C15 0.9(9) .
