#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:04:49 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/09/7040933.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_7040933
loop_
_publ_author_name
'Jiang, Y.'
'Brunet, G.'
'Holmberg, R. J.'
'Habib, F.'
'Korobkov, I.'
'Murugesu, M.'
_publ_section_title
;
 Terminal solvent effects on the anisotropy barriers of Dy2 systems.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16709
_journal_page_last               16715
_journal_paper_doi               10.1039/c6dt03366k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C34 H38 Cl2 Dy2 N6 O8'
_chemical_formula_weight         1054.60
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2698(2)
_cell_length_b                   12.1313(3)
_cell_length_c                   16.9364(4)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.76
_cell_volume                     1868.02(8)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11000
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    4.170
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_correction_T_min  0.633862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0316
_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)+(0.0525P)²+0.9445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5036
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03366k2.cif
_cod_data_source_block           mm252_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040931--7040933.cif.
;
_cod_database_code               7040933
_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_min   0.230
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.13265(2) 0.61903(2) 0.03874(2) 0.01741(6) Uani 1 1 d . . . . .
Cl2 Cl 0.25574(15) 0.47687(11) 0.14900(7) 0.0294(3) Uani 1 1 d . . . . .
O1 O 0.2829(4) 0.7539(3) 0.0646(2) 0.0270(8) Uani 1 1 d . . . . .
O2 O 0.3869(4) 0.9348(3) 0.1402(2) 0.0332(9) Uani 1 1 d . . . . .
O3 O 0.0896(4) 0.4659(3) -0.0443(2) 0.0201(6) Uani 1 1 d . . . . .
O4 O -0.0206(4) 0.7023(3) -0.0748(2) 0.0302(8) Uani 1 1 d . . . . .
H4B H -0.0821 0.6585 -0.1010 0.033(17) Uiso 1 1 calc R . . A 1
N1 N 0.3153(5) 0.5877(3) -0.0461(2) 0.0189(7) Uani 1 1 d . . . . .
N2 N 0.2961(5) 0.4959(3) -0.0990(2) 0.0229(8) Uani 1 1 d . . . . .
N3 N 0.0136(5) 0.2909(3) -0.1330(2) 0.0206(8) Uani 1 1 d . . . . .
C1 C 0.4098(5) 0.7901(4) 0.0512(3) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.4710(6) 0.8879(4) 0.0904(3) 0.0241(9) Uani 1 1 d . . . . .
C3 C 0.6028(6) 0.9288(5) 0.0776(3) 0.0309(12) Uani 1 1 d . . . . .
H3A H 0.6417 0.9941 0.1045 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6800(6) 0.8758(4) 0.0259(3) 0.0310(11) Uani 1 1 d . . . . .
H4A H 0.7711 0.9047 0.0175 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6239(6) 0.7821(4) -0.0127(3) 0.0281(10) Uani 1 1 d . . . . .
H5A H 0.6775 0.7456 -0.0474 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4868(5) 0.7378(4) -0.0022(3) 0.0219(9) Uani 1 1 d . . . . .
C7 C 0.4529(8) 1.0237(5) 0.1889(4) 0.0407(14) Uani 1 1 d . . . . .
H7A H 0.3845 1.0511 0.2217 0.061 Uiso 1 1 calc R U . . .
H7B H 0.4765 1.0832 0.1544 0.061 Uiso 1 1 calc R U . . .
H7C H 0.5434 0.9981 0.2242 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4379(5) 0.6382(4) -0.0466(3) 0.0217(9) Uani 1 1 d . . . . .
H8A H 0.5010 0.6074 -0.0787 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1802(5) 0.4409(4) -0.0925(3) 0.0183(8) Uani 1 1 d . . . . .
C10 C 0.1399(5) 0.3395(4) -0.1421(3) 0.0188(8) Uani 1 1 d . . . . .
C11 C 0.2262(6) 0.2996(4) -0.1937(3) 0.0255(10) Uani 1 1 d . . . . .
H11A H 0.3144 0.3363 -0.1989 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1820(6) 0.2055(5) -0.2373(3) 0.0298(11) Uani 1 1 d . . . . .
H12A H 0.2398 0.1758 -0.2727 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0508(6) 0.1544(4) -0.2287(3) 0.0294(11) Uani 1 1 d . . . . .
H13A H 0.0171 0.0901 -0.2587 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0287(6) 0.1992(4) -0.1758(3) 0.0251(10) Uani 1 1 d . . . . .
H14A H -0.1171 0.1638 -0.1693 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0178(16) 0.7870(9) -0.1291(7) 0.0434(18) Uani 0.6 1 d . . P B 1
H15A H 0.1203 0.7713 -0.1363 0.052 Uiso 0.6 1 calc R U P B 1
C16 C 0.0219(15) 0.8965(8) -0.0839(7) 0.0434(18) Uani 0.6 1 d . . P B 1
H16A H 0.0916 0.8910 -0.0325 0.065 Uiso 0.6 1 calc R U P B 1
H16B H -0.0764 0.9132 -0.0738 0.065 Uiso 0.6 1 calc R U P B 1
H16C H 0.0531 0.9554 -0.1164 0.065 Uiso 0.6 1 calc R U P B 1
C15' C -0.050(2) 0.8084(14) -0.1195(11) 0.0434(18) Uani 0.4 1 d . . P B 2
H15B H -0.1355 0.8484 -0.1047 0.052 Uiso 0.4 1 calc R U P B 2
C16' C 0.087(2) 0.8734(13) -0.0989(11) 0.0434(18) Uani 0.4 1 d . . P B 2
H16D H 0.1070 0.8906 -0.0412 0.065 Uiso 0.4 1 calc R U P B 2
H16E H 0.0764 0.9421 -0.1299 0.065 Uiso 0.4 1 calc R U P B 2
H16F H 0.1692 0.8306 -0.1119 0.065 Uiso 0.4 1 calc R U P B 2
C17 C -0.0778(10) 0.7811(6) -0.2091(4) 0.059(2) Uani 1 1 d . . . . .
H17A H -0.0657 0.7092 -0.2334 0.088 Uiso 0.6 1 calc R U P B 1
H17B H -0.0508 0.8397 -0.2433 0.088 Uiso 0.6 1 calc R U P B 1
H17C H -0.1805 0.7905 -0.2039 0.088 Uiso 0.6 1 calc R U P B 1
H17D H -0.1629 0.7320 -0.2225 0.088 Uiso 0.4 1 calc R U P B 2
H17E H 0.0091 0.7446 -0.2219 0.088 Uiso 0.4 1 calc R U P B 2
H17F H -0.0971 0.8493 -0.2404 0.088 Uiso 0.4 1 calc R U P B 2
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Dy1 O3 139.99(12) . .
O1 Dy1 O3 151.53(13) . 3_565
O3 Dy1 O3 67.66(13) . 3_565
O1 Dy1 O4 95.90(14) . .
O3 Dy1 O4 81.08(12) . .
O3 Dy1 O4 80.03(12) 3_565 .
O1 Dy1 N1 75.05(13) . .
O3 Dy1 N1 65.00(12) . .
O3 Dy1 N1 132.39(12) 3_565 .
O4 Dy1 N1 87.95(14) . .
O1 Dy1 N3 87.02(13) . 3_565
O3 Dy1 N3 132.70(12) . 3_565
O3 Dy1 N3 65.04(12) 3_565 3_565
O4 Dy1 N3 91.00(13) . 3_565
N1 Dy1 N3 161.82(13) . 3_565
O1 Dy1 Cl2 100.44(11) . .
O3 Dy1 Cl2 84.55(9) . .
O3 Dy1 Cl2 86.89(9) 3_565 .
O4 Dy1 Cl2 163.41(9) . .
N1 Dy1 Cl2 93.48(10) . .
N3 Dy1 Cl2 92.68(9) 3_565 .
O1 Dy1 Dy1 171.98(10) . 3_565
O3 Dy1 Dy1 33.87(8) . 3_565
O3 Dy1 Dy1 33.79(8) 3_565 3_565
O4 Dy1 Dy1 78.61(9) . 3_565
N1 Dy1 Dy1 98.75(9) . 3_565
N3 Dy1 Dy1 98.83(9) 3_565 3_565
Cl2 Dy1 Dy1 84.85(3) . 3_565
C1 O1 Dy1 142.0(3) . .
C2 O2 C7 115.9(4) . .
C9 O3 Dy1 120.4(3) . .
C9 O3 Dy1 127.0(3) . 3_565
Dy1 O3 Dy1 112.34(13) . 3_565
C15 O4 Dy1 128.6(6) . .
C15' O4 Dy1 142.9(8) . .
C8 N1 N2 111.7(4) . .
C8 N1 Dy1 129.7(3) . .
N2 N1 Dy1 118.4(3) . .
C9 N2 N1 110.9(4) . .
C14 N3 C10 118.0(4) . .
C14 N3 Dy1 124.1(3) . 3_565
C10 N3 Dy1 117.9(3) . 3_565
O1 C1 C6 122.8(4) . .
O1 C1 C2 119.1(4) . .
C6 C1 C2 118.0(4) . .
C3 C2 O2 125.0(5) . .
C3 C2 C1 120.9(5) . .
O2 C2 C1 114.1(4) . .
C2 C3 C4 120.9(5) . .
C5 C4 C3 119.5(5) . .
C4 C5 C6 121.5(5) . .
C1 C6 C5 119.1(4) . .
C1 C6 C8 124.2(4) . .
C5 C6 C8 116.6(4) . .
N1 C8 C6 125.4(4) . .
N2 C9 O3 125.4(4) . .
N2 C9 C10 119.9(4) . .
O3 C9 C10 114.7(4) . .
N3 C10 C11 122.9(4) . .
N3 C10 C9 115.0(4) . .
C11 C10 C9 122.1(4) . .
C12 C11 C10 118.8(5) . .
C11 C12 C13 119.0(5) . .
C14 C13 C12 118.7(5) . .
N3 C14 C13 122.7(5) . .
O4 C15 C17 111.6(9) . .
O4 C15 C16 106.2(9) . .
C17 C15 C16 117.1(10) . .
C16' C15' O4 106.0(15) . .
C16' C15' C17 108.6(14) . .
O4 C15' C17 107.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.138(3) .
Dy1 O3 2.317(3) .
Dy1 O3 2.322(3) 3_565
Dy1 O4 2.381(4) .
Dy1 N1 2.454(4) .
Dy1 N3 2.535(4) 3_565
Dy1 Cl2 2.6329(12) .
Dy1 Dy1 3.8537(4) 3_565
O1 C1 1.316(6) .
O2 C2 1.378(6) .
O2 C7 1.422(6) .
O3 C9 1.315(5) .
O3 Dy1 2.322(3) 3_565
O4 C15 1.468(11) .
O4 C15' 1.491(17) .
N1 C8 1.292(6) .
N1 N2 1.419(5) .
N2 C9 1.287(6) .
N3 C14 1.344(6) .
N3 C10 1.347(6) .
N3 Dy1 2.535(4) 3_565
C1 C6 1.409(7) .
C1 C2 1.422(6) .
C2 C3 1.374(7) .
C3 C4 1.392(8) .
C4 C5 1.362(7) .
C5 C6 1.423(7) .
C6 C8 1.448(6) .
C9 C10 1.496(6) .
C10 C11 1.381(7) .
C11 C12 1.379(7) .
C12 C13 1.398(8) .
C13 C14 1.378(7) .
C15 C17 1.469(14) .
C15 C16 1.529(16) .
C15' C16' 1.48(3) .
C15' C17 1.53(2) .
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_1
C8 N1 N2 C9 174.3(4) .
Dy1 N1 N2 C9 -0.7(5) .
Dy1 O1 C1 C6 7.2(8) .
Dy1 O1 C1 C2 -174.6(4) .
C7 O2 C2 C3 -8.4(8) .
C7 O2 C2 C1 171.7(5) .
O1 C1 C2 C3 -179.6(5) .
C6 C1 C2 C3 -1.3(7) .
O1 C1 C2 O2 0.4(7) .
C6 C1 C2 O2 178.6(4) .
O2 C2 C3 C4 -179.8(5) .
C1 C2 C3 C4 0.2(8) .
C2 C3 C4 C5 0.1(9) .
C3 C4 C5 C6 0.9(9) .
O1 C1 C6 C5 -179.6(5) .
C2 C1 C6 C5 2.2(7) .
O1 C1 C6 C8 -1.5(8) .
C2 C1 C6 C8 -179.7(5) .
C4 C5 C6 C1 -2.0(8) .
C4 C5 C6 C8 179.7(5) .
N2 N1 C8 C6 176.9(4) .
Dy1 N1 C8 C6 -8.8(7) .
C1 C6 C8 N1 3.5(8) .
C5 C6 C8 N1 -178.3(5) .
N1 N2 C9 O3 0.8(7) .
N1 N2 C9 C10 -179.1(4) .
Dy1 O3 C9 N2 -0.5(6) .
Dy1 O3 C9 N2 173.4(4) 3_565
Dy1 O3 C9 C10 179.5(3) .
Dy1 O3 C9 C10 -6.7(5) 3_565
C14 N3 C10 C11 0.5(7) .
Dy1 N3 C10 C11 -178.0(4) 3_565
C14 N3 C10 C9 -179.9(4) .
Dy1 N3 C10 C9 1.7(5) 3_565
N2 C9 C10 N3 -177.4(4) .
O3 C9 C10 N3 2.7(6) .
N2 C9 C10 C11 2.3(7) .
O3 C9 C10 C11 -177.7(4) .
N3 C10 C11 C12 -0.5(7) .
C9 C10 C11 C12 179.9(5) .
C10 C11 C12 C13 0.7(8) .
C11 C12 C13 C14 -1.0(8) .
C10 N3 C14 C13 -0.7(7) .
Dy1 N3 C14 C13 177.6(4) 3_565
C12 C13 C14 N3 1.0(8) .
C15' O4 C15 C17 -74(2) .
Dy1 O4 C15 C17 153.8(6) .
C15' O4 C15 C16 54.6(19) .
Dy1 O4 C15 C16 -77.5(11) .
C15 O4 C15' C16' -51.5(19) .
Dy1 O4 C15' C16' 23(2) .
C15 O4 C15' C17 64.4(19) .
Dy1 O4 C15' C17 138.7(9) .
O4 C15 C17 C15' 72.3(19) .
C16 C15 C17 C15' -50.4(17) .
C16' C15' C17 C15 48.2(17) .
O4 C15' C17 C15 -66.0(17) .
