#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:14:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048778.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_7048778
loop_
_publ_author_name
'Zhang, Ju-Wen'
'Man, Yi'
'Liu, Wen-Hua'
'Liu, Bin-Qiu'
'Dong, Yan-Ping'
_publ_section_title
;
 A Dy₂ dimer derived from a two-dimensional network with a high
 Ueff value.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2560
_journal_page_last               2563
_journal_paper_doi               10.1039/c8dt04836c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C26 H12 Cl4 Dy N2 O6'
_chemical_formula_weight         752.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-07 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4829(5)
_cell_length_b                   18.7948(8)
_cell_length_c                   12.6254(6)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.00
_cell_volume                     2617.1(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19423
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  0.7122
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0153P)²+0.4425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                5183
_reflns_number_total             6569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04836c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7048778.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7048778
_publcif_datablock.id            {17298287-672a-4ca6-a008-ed8461d04104}
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.953716(13) 0.048588(7) 0.855930(11) 0.01641(4) Uani 1 1 d .
Cl1 Cl 0.43991(12) 0.08516(8) 1.21223(13) 0.0895(5) Uani 1 1 d .
O1 O 0.86871(18) 0.02767(10) 0.99962(18) 0.0232(5) Uani 1 1 d .
C1 C 1.1063(3) 0.19604(18) 0.7966(3) 0.0361(9) Uani 1 1 d .
H1A H 1.1274 0.1990 0.8731 0.043 Uiso 1 1 calc R
N1 N 1.0359(2) 0.14260(13) 0.7487(2) 0.0264(6) Uani 1 1 d .
Cl2 Cl 0.43462(10) 0.13638(7) 0.79418(10) 0.0716(4) Uani 1 1 d .
O2 O 0.86112(19) -0.00103(12) 1.16570(18) 0.0296(5) Uani 1 1 d .
N2 N 0.9004(3) 0.03045(13) 0.6488(2) 0.0277(7) Uani 1 1 d .
C2 C 1.1508(4) 0.2484(2) 0.7388(4) 0.0507(11) Uani 1 1 d .
H2A H 1.2003 0.2848 0.7762 0.061 Uiso 1 1 calc R
Cl3 Cl 0.62674(10) 0.10430(5) 0.55792(9) 0.0522(3) Uani 1 1 d .
O3 O 0.3375(2) 0.13541(18) 0.9846(3) 0.0769(11) Uani 1 1 d .
C3 C 1.1198(4) 0.2447(2) 0.6268(4) 0.0507(12) Uani 1 1 d .
H3A H 1.1486 0.2786 0.5868 0.061 Uiso 1 1 calc R
Cl4 Cl 0.83244(9) 0.23435(5) 0.94643(7) 0.0435(2) Uani 1 1 d .
O4 O 0.6038(2) 0.42994(10) 0.66267(18) 0.0259(5) Uani 1 1 d .
C4 C 1.0448(3) 0.1899(2) 0.5717(3) 0.0393(9) Uani 1 1 d .
O5 O 0.56462(19) 0.37957(10) 0.49580(17) 0.0258(5) Uani 1 1 d .
C5 C 1.0060(3) 0.13874(18) 0.6364(3) 0.0305(8) Uani 1 1 d .
O6 O 0.7906(2) 0.11423(11) 0.78956(18) 0.0294(5) Uani 1 1 d .
C6 C 0.9332(3) 0.08016(18) 0.5840(3) 0.0309(8) Uani 1 1 d .
C7 C 0.9006(4) 0.0744(2) 0.4679(3) 0.0399(10) Uani 1 1 d .
C8 C 0.8309(4) 0.0156(2) 0.4201(3) 0.0479(11) Uani 1 1 d .
H8A H 0.8097 0.0093 0.3440 0.057 Uiso 1 1 calc R
C9 C 0.7946(4) -0.0321(2) 0.4843(3) 0.0473(11) Uani 1 1 d .
H9A H 0.7461 -0.0705 0.4532 0.057 Uiso 1 1 calc R
C10 C 0.8313(3) -0.02239(19) 0.5985(3) 0.0374(9) Uani 1 1 d .
H10A H 0.8052 -0.0554 0.6419 0.045 Uiso 1 1 calc R
C11 C 0.9409(4) 0.1284(2) 0.4055(3) 0.0533(12) Uani 1 1 d .
H11A H 0.9190 0.1252 0.3290 0.064 Uiso 1 1 calc R
C12 C 1.0085(4) 0.1827(2) 0.4544(3) 0.0532(12) Uani 1 1 d .
H12A H 1.0328 0.2168 0.4115 0.064 Uiso 1 1 calc R
C13 C 0.8134(3) 0.02616(16) 1.0731(3) 0.0221(7) Uani 1 1 d .
C14 C 0.6880(3) 0.05577(17) 1.0495(3) 0.0264(7) Uani 1 1 d .
C15 C 0.6296(3) 0.05685(18) 1.1315(3) 0.0366(9) Uani 1 1 d .
H15A H 0.6686 0.0396 1.2015 0.044 Uiso 1 1 calc R
C16 C 0.5132(3) 0.0835(2) 1.1095(4) 0.0452(10) Uani 1 1 d .
C17 C 0.4519(3) 0.1089(2) 1.0065(4) 0.0452(11) Uani 1 1 d .
C18 C 0.5115(3) 0.1064(2) 0.9251(3) 0.0413(10) Uani 1 1 d .
C19 C 0.6273(3) 0.08101(17) 0.9455(3) 0.0306(8) Uani 1 1 d .
H19A H 0.6655 0.0807 0.8895 0.037 Uiso 1 1 calc R
C20 C 0.6020(3) 0.37748(15) 0.6001(3) 0.0211(7) Uani 1 1 d .
C21 C 0.6471(3) 0.30726(15) 0.6510(3) 0.0220(7) Uani 1 1 d .
C22 C 0.6254(3) 0.24491(16) 0.5901(3) 0.0259(7) Uani 1 1 d .
H22A H 0.5806 0.2465 0.5164 0.031 Uiso 1 1 calc R
C23 C 0.6689(3) 0.18074(16) 0.6366(3) 0.0255(7) Uani 1 1 d .
C24 C 0.7420(3) 0.17402(16) 0.7467(3) 0.0235(7) Uani 1 1 d .
C25 C 0.7555(3) 0.23779(16) 0.8066(3) 0.0240(7) Uani 1 1 d .
C26 C 0.7113(3) 0.30223(16) 0.7617(3) 0.0261(7) Uani 1 1 d .
H26A H 0.7245 0.3428 0.8056 0.031 Uiso 1 1 calc R
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
O6 Dy1 O5 101.14(8) . 4_666
O6 Dy1 O4 108.17(8) . 2_646
O5 Dy1 O4 136.22(7) 4_666 2_646
O6 Dy1 O1 83.93(8) . .
O5 Dy1 O1 76.30(7) 4_666 .
O4 Dy1 O1 75.30(7) 2_646 .
O6 Dy1 O2 148.68(8) . 3_757
O5 Dy1 O2 89.27(8) 4_666 3_757
O4 Dy1 O2 82.32(8) 2_646 3_757
O1 Dy1 O2 127.37(7) . 3_757
O6 Dy1 N2 75.39(8) . .
O5 Dy1 N2 142.35(8) 4_666 .
O4 Dy1 N2 77.66(8) 2_646 .
O1 Dy1 N2 138.56(8) . .
O2 Dy1 N2 78.41(8) 3_757 .
O6 Dy1 N1 79.17(8) . .
O5 Dy1 N1 78.13(8) 4_666 .
O4 Dy1 N1 138.29(8) 2_646 .
O1 Dy1 N1 145.83(8) . .
O2 Dy1 N1 74.16(8) 3_757 .
N2 Dy1 N1 64.32(9) . .
O6 Dy1 O1 160.82(7) . 3_757
O5 Dy1 O1 69.23(7) 4_666 3_757
O4 Dy1 O1 72.65(7) 2_646 3_757
O1 Dy1 O1 77.73(7) . 3_757
O2 Dy1 O1 50.07(7) 3_757 3_757
N2 Dy1 O1 122.58(7) . 3_757
N1 Dy1 O1 113.47(7) . 3_757
O6 Dy1 C13 172.19(9) . 3_757
O5 Dy1 C13 77.53(8) 4_666 3_757
O4 Dy1 C13 77.29(8) 2_646 3_757
O1 Dy1 C13 103.08(8) . 3_757
O2 Dy1 C13 24.67(8) 3_757 3_757
N2 Dy1 C13 100.86(9) . 3_757
N1 Dy1 C13 93.04(8) . 3_757
O1 Dy1 C13 25.44(7) 3_757 3_757
O6 Dy1 Dy1 126.32(6) . 3_757
O5 Dy1 Dy1 67.35(5) 4_666 3_757
O4 Dy1 Dy1 69.15(5) 2_646 3_757
O1 Dy1 Dy1 42.63(5) . 3_757
O2 Dy1 Dy1 84.97(5) 3_757 3_757
N2 Dy1 Dy1 144.52(6) . 3_757
N1 Dy1 Dy1 139.72(6) . 3_757
O1 Dy1 Dy1 35.10(4) 3_757 3_757
C13 Dy1 Dy1 60.49(6) 3_757 3_757
C13 O1 Dy1 170.3(2) . .
C13 O1 Dy1 86.12(18) . 3_757
Dy1 O1 Dy1 102.27(7) . 3_757
N1 C1 C2 124.0(4) . .
C1 N1 C5 117.3(3) . .
C1 N1 Dy1 123.4(2) . .
C5 N1 Dy1 119.3(2) . .
C13 O2 Dy1 102.58(19) . 3_757
C10 N2 C6 117.2(3) . .
C10 N2 Dy1 122.5(2) . .
C6 N2 Dy1 119.9(2) . .
C3 C2 C1 118.4(4) . .
C2 C3 C4 120.2(4) . .
C20 O4 Dy1 137.3(2) . 2_656
C3 C4 C5 117.6(4) . .
C3 C4 C12 123.2(4) . .
C5 C4 C12 119.2(4) . .
C20 O5 Dy1 140.32(19) . 4_565
N1 C5 C4 122.5(3) . .
N1 C5 C6 117.8(3) . .
C4 C5 C6 119.7(3) . .
C24 O6 Dy1 149.4(2) . .
N2 C6 C7 122.2(3) . .
N2 C6 C5 118.4(3) . .
C7 C6 C5 119.4(3) . .
C8 C7 C6 117.6(4) . .
C8 C7 C11 123.6(4) . .
C6 C7 C11 118.7(4) . .
C9 C8 C7 120.0(4) . .
C8 C9 C10 118.6(4) . .
N2 C10 C9 124.3(4) . .
C12 C11 C7 121.6(4) . .
C11 C12 C4 121.3(4) . .
O2 C13 O1 121.0(3) . .
O2 C13 C14 119.0(3) . .
O1 C13 C14 120.0(3) . .
O2 C13 Dy1 52.75(15) . 3_757
O1 C13 Dy1 68.44(16) . 3_757
C14 C13 Dy1 170.3(2) . 3_757
C15 C14 C19 118.9(3) . .
C15 C14 C13 119.9(3) . .
C19 C14 C13 121.2(3) . .
C14 C15 C16 119.9(4) . .
C17 C16 C15 121.8(4) . .
C17 C16 Cl1 118.2(3) . .
C15 C16 Cl1 120.0(3) . .
O3 C17 C16 122.0(4) . .
O3 C17 C18 120.7(4) . .
C16 C17 C18 117.3(3) . .
C19 C18 C17 121.8(4) . .
C19 C18 Cl2 120.1(3) . .
C17 C18 Cl2 118.0(3) . .
C18 C19 C14 120.2(3) . .
O4 C20 O5 124.7(3) . .
O4 C20 C21 118.6(3) . .
O5 C20 C21 116.8(3) . .
C22 C21 C26 117.6(3) . .
C22 C21 C20 121.4(3) . .
C26 C21 C20 121.0(3) . .
C23 C22 C21 121.2(3) . .
C22 C23 C24 123.0(3) . .
C22 C23 Cl3 118.1(3) . .
C24 C23 Cl3 118.9(2) . .
O6 C24 C25 122.9(3) . .
O6 C24 C23 123.6(3) . .
C25 C24 C23 113.5(3) . .
C26 C25 C24 123.9(3) . .
C26 C25 Cl4 118.4(2) . .
C24 C25 Cl4 117.6(2) . .
C25 C26 C21 120.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O6 2.204(2) .
Dy1 O5 2.305(2) 4_666
Dy1 O4 2.319(2) 2_646
Dy1 O1 2.320(2) .
Dy1 O2 2.391(2) 3_757
Dy1 N2 2.537(3) .
Dy1 N1 2.561(3) .
Dy1 O1 2.733(2) 3_757
Dy1 C13 2.932(3) 3_757
Dy1 Dy1 3.9430(3) 3_757
Cl1 C16 1.732(4) .
O1 C13 1.262(4) .
O1 Dy1 2.733(2) 3_757
C1 N1 1.325(4) .
C1 C2 1.404(5) .
N1 C5 1.365(4) .
Cl2 C18 1.737(4) .
O2 C13 1.254(4) .
O2 Dy1 2.391(2) 3_757
N2 C10 1.319(4) .
N2 C6 1.362(4) .
C2 C3 1.360(6) .
Cl3 C23 1.737(3) .
O3 C17 1.358(4) .
C3 C4 1.397(5) .
Cl4 C25 1.742(3) .
O4 C20 1.260(3) .
O4 Dy1 2.3191(19) 2_656
C4 C5 1.412(5) .
C4 C12 1.428(5) .
O5 C20 1.267(4) .
O5 Dy1 2.305(2) 4_565
C5 C6 1.429(5) .
O6 C24 1.303(3) .
C6 C7 1.413(5) .
C7 C8 1.398(5) .
C7 C11 1.439(5) .
C8 C9 1.351(5) .
C9 C10 1.397(5) .
C11 C12 1.326(6) .
C13 C14 1.494(4) .
C13 Dy1 2.932(3) 3_757
C14 C15 1.381(5) .
C14 C19 1.388(4) .
C15 C16 1.381(5) .
C16 C17 1.379(6) .
C17 C18 1.385(5) .
C18 C19 1.369(4) .
C20 C21 1.496(4) .
C21 C22 1.386(4) .
C21 C26 1.390(4) .
C22 C23 1.373(4) .
C23 C24 1.415(4) .
C24 C25 1.403(4) .
C25 C26 1.373(4) .
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
