#------------------------------------------------------------------------------
#$Date: 2017-01-13 08:13:16 +0200 (Fri, 13 Jan 2017) $
#$Revision: 190461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227424.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_7227424
loop_
_publ_author_name
'Yao, Binling'
'Gu, Bin'
'Su, Meihui'
'Li, Guoliang'
'Ma, Yue'
'Li, Licun'
'Wang, Qinglun'
'Cheng, Peng'
'Zhang, Xuan'
_publ_section_title
;
 Single-molecule magnet behavior in a mononuclear dysprosium(iii) complex
 with 1-methylimidazole
;
_journal_issue                   5
_journal_name_full               'RSC Adv.'
_journal_page_first              2766
_journal_paper_doi               10.1039/C6RA25038F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C23 H15 Tb F18 N4 O6'
_chemical_formula_sum            'C23 H15 F18 N4 O6 Tb'
_chemical_formula_weight         944.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.173(4)
_cell_length_b                   10.666(2)
_cell_length_c                   18.074(4)
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      2.0476
_cell_volume                     3557.6(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.167
_refine_diff_density_max         2.165
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0097(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0428
_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)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2844
_reflns_number_total             3136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra25038f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7227424
_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.
;
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Tb1 Tb 1.0000 0.55155(2) 0.2500 0.0529(2) Uani 1 2 d S T P . .
F1 F 0.7285(10) 0.690(2) 0.0688(11) 0.187(6) Uani 0.518(15) 1 d . U P A 1
F2 F 0.7709(10) 0.7704(15) 0.1862(15) 0.202(7) Uani 0.518(15) 1 d D U P A 1
F3 F 0.7012(8) 0.6160(17) 0.1648(15) 0.183(5) Uani 0.518(15) 1 d D U P A 1
F1' F 0.6905(8) 0.598(2) 0.1051(16) 0.187(6) Uani 0.482(15) 1 d . U P A 2
F2' F 0.7636(11) 0.7608(18) 0.1094(16) 0.186(6) Uani 0.482(15) 1 d D U P A 2
F3' F 0.7640(11) 0.711(2) 0.2198(10) 0.200(6) Uani 0.482(15) 1 d D U P A 2
F4 F 0.7672(4) 0.2007(10) 0.1322(9) 0.172(4) Uani 0.736(13) 1 d D U P B 3
F5 F 0.8789(6) 0.1462(9) 0.1958(7) 0.154(4) Uani 0.736(13) 1 d D U P B 3
F6 F 0.8406(7) 0.1960(9) 0.0726(6) 0.165(4) Uani 0.736(13) 1 d D U P B 3
F4' F 0.7742(13) 0.207(3) 0.0773(16) 0.163(7) Uani 0.264(13) 1 d D U P B 4
F5' F 0.8464(17) 0.156(3) 0.2072(14) 0.149(7) Uani 0.264(13) 1 d D U P B 4
F6' F 0.8818(14) 0.162(2) 0.119(2) 0.151(6) Uani 0.264(13) 1 d D U P B 4
F7 F 1.0424(11) 0.8661(10) 0.0766(10) 0.141(4) Uani 0.61(2) 1 d D U P C 5
F8 F 1.0393(11) 1.0331(11) 0.1384(10) 0.127(4) Uani 0.61(2) 1 d D U P C 5
F9 F 0.9404(7) 0.9266(17) 0.0586(8) 0.155(5) Uani 0.61(2) 1 d D U P C 5
F7' F 0.9606(14) 0.901(2) 0.0422(8) 0.147(6) Uani 0.39(2) 1 d D U P C 6
F8' F 1.0753(10) 0.891(2) 0.1191(18) 0.155(5) Uani 0.39(2) 1 d D U P C 6
F9' F 0.9972(19) 1.0423(10) 0.1235(14) 0.123(6) Uani 0.39(2) 1 d D U P C 6
C1 C 0.7548(5) 0.6612(11) 0.1478(7) 0.146(4) Uani 1 1 d D . . . .
C2 C 0.8182(4) 0.5688(9) 0.1662(5) 0.097(2) Uani 1 1 d . . . . .
C3 C 0.8038(4) 0.4443(8) 0.1553(6) 0.104(3) Uani 1 1 d . . . . .
H3 H 0.7567 0.4164 0.1415 0.125 Uiso 1 1 calc R U . . .
C4 C 0.8572(3) 0.3585(6) 0.1641(3) 0.0786(16) Uani 1 1 d . . . . .
C5 C 0.8352(4) 0.2239(8) 0.1417(5) 0.121(3) Uani 1 1 d D . . . .
C6 C 1.0087(5) 0.9215(6) 0.1163(5) 0.119(3) Uani 1 1 d D . . . .
C7 C 1.0040(4) 0.8430(5) 0.1850(3) 0.0777(15) Uani 1 1 d . . . . .
C8 C 1.0000 0.9053(8) 0.2500 0.095(3) Uani 1 2 d S T P . .
H8 H 1.0000 0.9925 0.2500 0.114 Uiso 1 2 calc R U P . .
C9 C 0.9250(3) 0.5358(5) 0.3908(4) 0.0671(14) Uani 1 1 d . . . . .
H9 H 0.9164 0.6217 0.3858 0.080 Uiso 1 1 calc R U . . .
C10 C 0.9268(3) 0.3425(6) 0.4288(4) 0.0794(16) Uani 1 1 d . . . . .
H10 H 0.9202 0.2703 0.4538 0.095 Uiso 1 1 calc R U . . .
C11 C 0.9606(3) 0.3516(5) 0.3794(4) 0.0751(14) Uani 1 1 d . . . . .
H11 H 0.9818 0.2850 0.3637 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8622(4) 0.4961(10) 0.4825(4) 0.1039(19) Uani 1 1 d . . . . .
H12A H 0.8641 0.5854 0.4895 0.156 Uiso 1 1 calc R U . . .
H12B H 0.8826 0.4561 0.5345 0.156 Uiso 1 1 calc R U . . .
H12C H 0.8127 0.4702 0.4543 0.156 Uiso 1 1 calc R U . . .
N1 N 0.9597(3) 0.4745(4) 0.3546(3) 0.0633(10) Uani 1 1 d . . . . .
N2 N 0.9037(3) 0.4604(5) 0.4355(3) 0.0715(13) Uani 1 1 d . . . . .
O1 O 0.8790(2) 0.6214(4) 0.1900(3) 0.0829(11) Uani 1 1 d . . . . .
O2 O 0.92353(17) 0.3788(3) 0.1878(2) 0.0666(9) Uani 1 1 d . . . . .
O3 O 1.0026(2) 0.7284(3) 0.1733(2) 0.0749(10) 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 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1720 4.1540 '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
O3 Tb1 O3 73.49(16) . 2_755
O3 Tb1 O1 74.98(15) . .
O3 Tb1 O1 75.67(15) 2_755 .
O3 Tb1 O1 75.67(15) . 2_755
O3 Tb1 O1 74.98(15) 2_755 2_755
O1 Tb1 O1 143.1(2) . 2_755
O3 Tb1 O2 137.39(13) . 2_755
O3 Tb1 O2 120.50(13) 2_755 2_755
O1 Tb1 O2 144.84(14) . 2_755
O1 Tb1 O2 70.92(13) 2_755 2_755
O3 Tb1 O2 120.50(13) . .
O3 Tb1 O2 137.39(13) 2_755 .
O1 Tb1 O2 70.92(13) . .
O1 Tb1 O2 144.84(14) 2_755 .
O2 Tb1 O2 78.22(16) 2_755 .
O3 Tb1 N1 143.75(14) . .
O3 Tb1 N1 74.01(13) 2_755 .
O1 Tb1 N1 81.83(15) . .
O1 Tb1 N1 110.58(15) 2_755 .
O2 Tb1 N1 74.47(14) 2_755 .
O2 Tb1 N1 75.73(14) . .
O3 Tb1 N1 74.01(13) . 2_755
O3 Tb1 N1 143.75(14) 2_755 2_755
O1 Tb1 N1 110.58(15) . 2_755
O1 Tb1 N1 81.83(15) 2_755 2_755
O2 Tb1 N1 75.73(14) 2_755 2_755
O2 Tb1 N1 74.48(14) . 2_755
N1 Tb1 N1 141.3(2) . 2_755
F2 C1 F3 104.4(17) . .
F2 C1 F1 105.0(15) . .
F3 C1 F1 108.7(14) . .
F2' C1 F3' 101.3(17) . .
F2' C1 F1' 113.0(16) . .
F3' C1 F1' 117.4(16) . .
F2' C1 C2 110.6(10) . .
F2 C1 C2 116.3(11) . .
F3 C1 C2 113.7(10) . .
F1 C1 C2 108.4(11) . .
F3' C1 C2 105.4(12) . .
F1' C1 C2 108.7(11) . .
O1 C2 C3 127.5(7) . .
O1 C2 C1 113.5(8) . .
C3 C2 C1 119.0(8) . .
C2 C3 C4 121.6(7) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
O2 C4 C3 127.3(6) . .
O2 C4 C5 114.6(6) . .
C3 C4 C5 118.1(6) . .
F4' C5 F5' 118(2) . .
F5 C5 F6 105.8(10) . .
F5 C5 F4 108.9(9) . .
F6 C5 F4 107.9(9) . .
F4' C5 F6' 100(2) . .
F5' C5 F6' 97(2) . .
F5 C5 C4 111.4(7) . .
F4' C5 C4 115.9(15) . .
F5' C5 C4 110.8(17) . .
F6 C5 C4 109.8(7) . .
F4 C5 C4 112.7(8) . .
F6' C5 C4 112.6(11) . .
F7' C6 F9' 100.2(15) . .
F7 C6 F8 106.8(10) . .
F7 C6 F9 100.9(10) . .
F8 C6 F9 113.6(13) . .
F7' C6 F8' 108.0(14) . .
F9' C6 F8' 115.7(16) . .
F7 C6 C7 114.4(7) . .
F7' C6 C7 118.1(12) . .
F9' C6 C7 112.4(12) . .
F8 C6 C7 114.8(9) . .
F9 C6 C7 105.7(9) . .
F8' C6 C7 102.9(10) . .
O3 C7 C8 128.0(5) . .
O3 C7 C6 113.9(5) . .
C8 C7 C6 118.1(5) . .
C7 C8 C7 122.4(8) 2_755 .
C7 C8 H8 118.8 2_755 .
C7 C8 H8 118.8 . .
N1 C9 N2 111.8(5) . .
N1 C9 H9 124.1 . .
N2 C9 H9 124.1 . .
C11 C10 N2 106.2(5) . .
C11 C10 H10 126.9 . .
N2 C10 H10 126.9 . .
C10 C11 N1 110.0(5) . .
C10 C11 H11 125.0 . .
N1 C11 H11 125.0 . .
N2 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 N1 C11 104.6(4) . .
C9 N1 Tb1 128.4(3) . .
C11 N1 Tb1 126.5(4) . .
C9 N2 C10 107.3(5) . .
C9 N2 C12 126.7(6) . .
C10 N2 C12 126.0(6) . .
C2 O1 Tb1 134.7(4) . .
C4 O2 Tb1 134.3(4) . .
C7 O3 Tb1 134.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.354(3) .
Tb1 O3 2.354(3) 2_755
Tb1 O1 2.356(4) .
Tb1 O1 2.356(4) 2_755
Tb1 O2 2.374(3) 2_755
Tb1 O2 2.374(3) .
Tb1 N1 2.481(4) .
Tb1 N1 2.481(4) 2_755
F1 C1 1.34(2) .
F2 C1 1.327(10) .
F3 C1 1.328(9) .
F1' C1 1.39(2) .
F2' C1 1.320(10) .
F3' C1 1.347(10) .
F4 C5 1.337(8) .
F5 C5 1.313(8) .
F6 C5 1.331(8) .
F4' C5 1.322(10) .
F5' C5 1.328(10) .
F6' C5 1.342(10) .
F7 C6 1.311(9) .
F8 C6 1.326(8) .
F9 C6 1.352(9) .
F7' C6 1.317(10) .
F8' C6 1.362(10) .
F9' C6 1.325(9) .
C1 C2 1.541(11) .
C2 O1 1.255(9) .
C2 C3 1.357(9) .
C3 C4 1.373(10) .
C3 H3 0.9300 .
C4 O2 1.248(6) .
C4 C5 1.508(10) .
C6 C7 1.533(9) .
C7 O3 1.239(6) .
C7 C8 1.380(7) .
C8 C7 1.380(7) 2_755
C8 H8 0.9300 .
C9 N1 1.309(7) .
C9 N2 1.329(7) .
C9 H9 0.9300 .
C10 C11 1.329(8) .
C10 N2 1.363(8) .
C10 H10 0.9300 .
C11 N1 1.383(6) .
C11 H11 0.9300 .
C12 N2 1.462(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 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
F2' C1 C2 O1 41.8(19) .
F2 C1 C2 O1 -25(2) .
F3 C1 C2 O1 -146.0(14) .
F1 C1 C2 O1 93.1(15) .
F3' C1 C2 O1 -66.9(17) .
F1' C1 C2 O1 166.4(14) .
F2' C1 C2 C3 -137.9(17) .
F2 C1 C2 C3 155.5(19) .
F3 C1 C2 C3 34.3(18) .
F1 C1 C2 C3 -86.6(16) .
F3' C1 C2 C3 113.4(17) .
F1' C1 C2 C3 -13.3(19) .
O1 C2 C3 C4 -5.1(16) .
C1 C2 C3 C4 174.5(8) .
C2 C3 C4 O2 5.4(14) .
C2 C3 C4 C5 -173.2(8) .
O2 C4 C5 F5 44.8(11) .
C3 C4 C5 F5 -136.4(11) .
O2 C4 C5 F4' -141(2) .
C3 C4 C5 F4' 38(2) .
O2 C4 C5 F5' 81.2(18) .
C3 C4 C5 F5' -100.1(18) .
O2 C4 C5 F6 -72.1(9) .
C3 C4 C5 F6 106.7(10) .
O2 C4 C5 F4 167.6(8) .
C3 C4 C5 F4 -13.6(12) .
O2 C4 C5 F6' -26(2) .
C3 C4 C5 F6' 152.8(19) .
F7 C6 C7 O3 -29.7(13) .
F7' C6 C7 O3 52.9(17) .
F9' C6 C7 O3 168.8(18) .
F8 C6 C7 O3 -153.6(13) .
F9 C6 C7 O3 80.4(11) .
F8' C6 C7 O3 -66.0(15) .
F7 C6 C7 C8 152.0(11) .
F7' C6 C7 C8 -125.5(16) .
F9' C6 C7 C8 -9.5(19) .
F8 C6 C7 C8 28.1(15) .
F9 C6 C7 C8 -97.9(10) .
F8' C6 C7 C8 115.6(15) .
O3 C7 C8 C7 2.2(5) 2_755
C6 C7 C8 C7 -179.7(7) 2_755
N2 C10 C11 N1 0.3(7) .
N2 C9 N1 C11 -0.6(7) .
N2 C9 N1 Tb1 171.6(4) .
C10 C11 N1 C9 0.2(7) .
C10 C11 N1 Tb1 -172.2(4) .
N1 C9 N2 C10 0.8(7) .
N1 C9 N2 C12 -178.4(6) .
C11 C10 N2 C9 -0.7(7) .
C11 C10 N2 C12 178.6(6) .
C3 C2 O1 Tb1 -12.9(14) .
C1 C2 O1 Tb1 167.4(6) .
C3 C4 O2 Tb1 12.1(10) .
C5 C4 O2 Tb1 -169.3(5) .
C8 C7 O3 Tb1 -4.4(10) .
C6 C7 O3 Tb1 177.5(5) .
