#------------------------------------------------------------------------------
#$Date: 2017-09-29 05:58:07 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044352.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_7044352
loop_
_publ_author_name
'Perlepes, Spyros P.'
'Polyzou, Christina D.'
'Koumousi, Evangelia S.'
'Lada, Zoi G.'
'Raptopoulou, Catherine P.'
'Psycharis, Vassilis'
'Rouzieres, Mathieu'
'Tsipis, Athanassios C.'
'Mathoniere, Corine'
'Clerac, Rodolphe'
_publ_section_title
;
 “Switching on” the single-molecule magnet properties within
 a series of dinuclear cobalt(III)-dysprosium(III) 2-pyridyloximate
 complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02717F
_journal_year                    2017
_chemical_formula_sum            'C18 H15 Co Dy N9 O12'
_chemical_formula_weight         770.82
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-10-19 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.1257(3)
_cell_length_b                   14.1257(3)
_cell_length_c                   20.6905(4)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.23
_cell_measurement_theta_min      7.55
_cell_volume                     3575.37(13)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10087
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         7.552
_exptl_absorpt_coefficient_mu    22.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2250
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+15.5519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1283
_reflns_number_total             1348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02717f2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_original_cell_volume        3575.37(17)
_cod_database_code               7044352
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co Co 0.0000 0.0000 0.31023(5) 0.0072(3) Uani 1 3 d S T P
Dy Dy 0.0000 0.0000 0.12377(2) 0.00979(17) Uani 1 3 d S T P
N1 N 0.0551(3) -0.0785(3) 0.36180(17) 0.0096(8) Uani 1 1 d . . .
N2 N -0.0559(3) -0.1276(3) 0.25818(17) 0.0100(8) Uani 1 1 d . . .
O1 O -0.0992(2) -0.1349(2) 0.20103(14) 0.0106(7) Uani 1 1 d . . .
C1 C 0.1197(4) -0.0453(4) 0.4144(2) 0.0129(10) Uani 1 1 d . . .
H1 H 0.1509 0.0286 0.4280 0.017 Uiso 1 1 calc R U .
C2 C 0.1422(4) -0.1155(4) 0.4494(2) 0.0162(10) Uani 1 1 d . . .
H2 H 0.1884 -0.0900 0.4863 0.021 Uiso 1 1 calc R U .
C3 C 0.0964(4) -0.2232(4) 0.4299(2) 0.0180(11) Uani 1 1 d . . .
H3 H 0.1089 -0.2732 0.4539 0.023 Uiso 1 1 calc R U .
C4 C 0.0324(4) -0.2572(4) 0.3752(2) 0.0153(10) Uani 1 1 d . . .
H4 H 0.0019 -0.3305 0.3606 0.020 Uiso 1 1 calc R U .
C5 C 0.0127(3) -0.1839(3) 0.3417(2) 0.0101(9) Uani 1 1 d . . .
C6 C -0.0486(4) -0.2085(4) 0.2821(2) 0.0139(10) Uani 1 1 d . . .
H6 H -0.0810 -0.2783 0.2621 0.018 Uiso 1 1 calc R U .
N11 N -0.2155(3) -0.1393(3) 0.07318(18) 0.0163(9) Uani 1 1 d . . .
O11 O -0.1961(3) -0.0594(3) 0.10913(15) 0.0175(7) Uani 1 1 d . . .
O12 O -0.1344(3) -0.1483(3) 0.05605(16) 0.0214(8) Uani 1 1 d . . .
O13 O -0.3092(3) -0.2066(3) 0.0574(2) 0.0318(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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
N2 Co N2 91.02(15) . 3
N2 Co N2 91.03(15) . 2
N2 Co N2 91.03(15) 3 2
N2 Co N1 171.66(15) . 2
N2 Co N1 94.08(15) 3 2
N2 Co N1 82.29(15) 2 2
N2 Co N1 94.08(15) . 3
N2 Co N1 82.29(15) 3 3
N2 Co N1 171.66(15) 2 3
N1 Co N1 93.15(14) 2 3
N2 Co N1 82.30(15) . .
N2 Co N1 171.66(15) 3 .
N2 Co N1 94.08(15) 2 .
N1 Co N1 93.15(14) 2 .
N1 Co N1 93.15(14) 3 .
O1 Dy O1 78.48(11) . 2
O1 Dy O1 78.49(11) . 3
O1 Dy O1 78.48(11) 2 3
O1 Dy O12 140.84(11) . 3
O1 Dy O12 126.67(11) 2 3
O1 Dy O12 78.56(11) 3 3
O1 Dy O12 126.67(11) . 2
O1 Dy O12 78.56(11) 2 2
O1 Dy O12 140.84(11) 3 2
O12 Dy O12 90.42(12) 3 2
O1 Dy O12 78.56(11) . .
O1 Dy O12 140.84(11) 2 .
O1 Dy O12 126.67(11) 3 .
O12 Dy O12 90.42(12) 3 .
O12 Dy O12 90.42(12) 2 .
O1 Dy O11 72.23(10) . .
O1 Dy O11 143.88(10) 2 .
O1 Dy O11 75.39(10) 3 .
O12 Dy O11 71.51(11) 3 .
O12 Dy O11 136.44(11) 2 .
O12 Dy O11 51.86(11) . .
O1 Dy O11 143.88(10) . 3
O1 Dy O11 75.39(10) 2 3
O1 Dy O11 72.23(10) 3 3
O12 Dy O11 51.86(11) 3 3
O12 Dy O11 71.51(11) 2 3
O12 Dy O11 136.44(11) . 3
O11 Dy O11 118.53(3) . 3
O1 Dy O11 75.39(10) . 2
O1 Dy O11 72.23(10) 2 2
O1 Dy O11 143.88(10) 3 2
O12 Dy O11 136.44(11) 3 2
O12 Dy O11 51.86(11) 2 2
O12 Dy O11 71.51(11) . 2
O11 Dy O11 118.53(3) . 2
O11 Dy O11 118.53(3) 3 2
O1 Dy N11 150.03(11) . 3
O1 Dy N11 100.82(11) 2 3
O1 Dy N11 72.12(10) 3 3
O12 Dy N11 25.97(11) 3 3
O12 Dy N11 81.61(11) 2 3
O12 Dy N11 114.72(11) . 3
O11 Dy N11 94.44(11) . 3
O11 Dy N11 25.99(10) 3 3
O11 Dy N11 133.46(10) 2 3
O1 Dy N11 100.82(11) . 2
O1 Dy N11 72.12(10) 2 2
O1 Dy N11 150.03(11) 3 2
O12 Dy N11 114.72(11) 3 2
O12 Dy N11 25.97(11) 2 2
O12 Dy N11 81.60(11) . 2
O11 Dy N11 133.46(10) . 2
O11 Dy N11 94.44(11) 3 2
O11 Dy N11 25.99(10) 2 2
N11 Dy N11 107.50(8) 3 2
O1 Dy N11 72.12(10) . .
O1 Dy N11 150.03(11) 2 .
O1 Dy N11 100.82(11) 3 .
O12 Dy N11 81.61(11) 3 .
O12 Dy N11 114.72(11) 2 .
O12 Dy N11 25.97(11) . .
O11 Dy N11 25.99(10) . .
O11 Dy N11 133.46(10) 3 .
O11 Dy N11 94.44(11) 2 .
N11 Dy N11 107.50(8) 3 .
N11 Dy N11 107.50(8) 2 .
C1 N1 C5 118.6(4) . .
C1 N1 Co 129.5(3) . .
C5 N1 Co 111.7(3) . .
C6 N2 O1 121.0(4) . .
C6 N2 Co 116.2(3) . .
O1 N2 Co 122.8(3) . .
N2 O1 Dy 119.1(2) . .
N1 C1 C2 122.1(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 119.3(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.4(4) . .
N1 C5 C6 114.0(4) . .
C4 C5 C6 124.5(4) . .
N2 C6 C5 114.6(4) . .
N2 C6 H6 122.7 . .
C5 C6 H6 122.7 . .
O13 N11 O11 121.2(4) . .
O13 N11 O12 121.9(4) . .
O11 N11 O12 116.9(4) . .
O13 N11 Dy 172.7(3) . .
O11 N11 Dy 59.4(2) . .
O12 N11 Dy 57.8(2) . .
N11 O11 Dy 94.6(3) . .
N11 O12 Dy 96.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N2 1.900(4) .
Co N2 1.900(4) 3
Co N2 1.900(4) 2
Co N1 1.959(4) 2
Co N1 1.959(4) 3
Co N1 1.959(4) .
Dy O1 2.341(3) .
Dy O1 2.341(3) 2
Dy O1 2.341(3) 3
Dy O12 2.445(3) 3
Dy O12 2.445(3) 2
Dy O12 2.445(3) .
Dy O11 2.479(3) .
Dy O11 2.479(3) 3
Dy O11 2.479(3) 2
Dy N11 2.871(4) 3
Dy N11 2.871(4) 2
Dy N11 2.871(4) .
N1 C1 1.346(5) .
N1 C5 1.361(5) .
N2 C6 1.296(6) .
N2 O1 1.312(4) .
C1 C2 1.386(6) .
C1 H1 0.9500 .
C2 C3 1.383(6) .
C2 H2 0.9500 .
C3 C4 1.375(6) .
C3 H3 0.9500 .
C4 C5 1.386(6) .
C4 H4 0.9500 .
C5 C6 1.446(6) .
C6 H6 0.9500 .
N11 O13 1.227(5) .
N11 O11 1.262(5) .
N11 O12 1.265(5) .
