Eight homodinuclear lanthanide complexes prepared from a quinoline based ligand: structural diversity and single-molecule magnetism behaviour
Pan, Yangdan; Zhang, Haifeng; Qin, Yaru; Ge, Yu; Cui, Yanfeng; Li, Yahong; Liu, Wei; Dong, Yaping; New Journal of Chemistry 42 (2018) 5153–; doi:10.1039/C7NJ04622G

data_7057021
_publ_section_title
;
 Eight homodinuclear lanthanide complexes prepared from a quinoline based
 ligand: structural diversity and single-molecule magnetism behaviour
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5153
_journal_paper_doi               10.1039/C7NJ04622G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C36 H32 Eu2 N8 O17'
_chemical_formula_sum            'C36 H32 Eu2 N8 O17'
_chemical_formula_weight         1152.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.143(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.664(4)
_cell_length_b                   21.339(5)
_cell_length_c                   13.994(4)
_cell_measurement_reflns_used    8986
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.32
_cell_volume                     4641(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43722
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.315
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1659 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL b170528d_0P 1 21/c 1   R = 0.07
CELL   16.6640   21.3390   13.9940     90.00    111.14     90.00
SPGR P21/c
C101 0.284 0.543 0.065 !       4.46 eA-3
C102 0.880 0.883 0.283 !       3.20 eA-3
C103 0.756 0.018 0.407 !       3.11 eA-3
C104 0.943 0.889 0.324 !       2.94 eA-3
C105 0.173 0.362 0.257 !       2.87 eA-3
C106 0.864 0.013 0.504 !       2.66 eA-3
C107 0.194 0.953 0.473 !       2.65 eA-3
C108 0.921 0.929 0.342 !       2.27 eA-3
C109 0.198 0.329 0.281 !       2.17 eA-3
C110 0.858 0.028 0.392 !       2.10 eA-3
C111 0.197 0.488 0.051 !       2.05 eA-3
Q112 0.092 0.348 0.317 !       1.99 eA-3
C113 0.869 0.819 0.232 !       1.89 eA-3
C114 0.184 0.542 0.143 !       1.87 eA-3
C115 0.849 0.978 0.407 !       1.86 eA-3
C116 0.860 0.938 0.315 !       1.85 eA-3
Q117 0.392 0.123 0.272 !       1.81 eA-3
C118 0.084 0.477 0.043 !       1.71 eA-3
C119 0.113 0.365 0.274 !       1.67 eA-3
Q120 0.124 0.085 0.151 !       1.67 eA-3
Q121 0.284 0.928 0.252 !       1.63 eA-3
Q122 0.644 0.054 0.407 !       1.61 eA-3
C123 0.104 0.428 0.249 !       1.61 eA-3
C124 0.967 0.470 0.061 !       1.60 eA-3
C125 0.775 0.843 0.284 !       1.60 eA-3
Q126 0.561 0.492 0.255 !       1.59 eA-3
C127 0.788 0.996 0.359 !       1.59 eA-3
C128 0.168 0.570 0.092 !       1.57 eA-3
Q129 0.181 1.002 0.410 !       1.56 eA-3
Q130 0.688 0.612 0.328 !       1.55 eA-3
C131 0.847 0.096 0.345 !       1.53 eA-3
C132 0.151 0.375 0.095 !       1.53 eA-3
Q133 0.748 0.484 0.263 !       1.51 eA-3
C134 0.961 0.921 0.298 !       1.50 eA-3
Q135 0.420 0.860 0.311 !       1.48 eA-3
Q136 0.128 0.568 0.283 !       1.46 eA-3
C137 0.952 0.023 0.478 !       1.45 eA-3
C138 0.206 0.421 0.217 !       1.44 eA-3
Q139 0.142 0.421 0.043 !       1.43 eA-3
C140 0.750 0.897 0.297 !       1.42 eA-3
Q141 0.143 0.133 0.185 !       1.41 eA-3
C142 0.132 0.396 0.326 !       1.41 eA-3
C143 0.824 0.907 0.200 !       1.41 eA-3
Q144 0.249 0.915 0.081 !       1.38 eA-3
C145 0.115 0.423 0.081 !       1.38 eA-3
C146 0.921 0.465 0.065 !       1.38 eA-3
C147 0.131 0.035 0.500 !       1.38 eA-3
Q148 0.656 0.351 0.387 !       1.38 eA-3
Q149 0.281 0.476 0.157 !       1.37 eA-3
C150 0.866 0.897 0.321 !       1.37 eA-3
C151 0.175 0.422 0.124 !       1.37 eA-3
Q152 0.019 0.012 0.388 !       1.37 eA-3
C153 0.838 0.843 0.334 !       1.37 eA-3
Q154 0.868 0.821 0.167 !       1.35 eA-3
Q155 0.861 0.594 0.103 !       1.34 eA-3
Q156 0.109 0.584 0.207 !       1.33 eA-3
Q157 0.084 0.883 0.405 !       1.33 eA-3
C158 0.913 0.843 0.297 !       1.32 eA-3
Q159 0.722 0.854 0.314 !       1.32 eA-3
C160 0.967 0.930 0.426 !       1.31 eA-3
C161 0.220 0.390 0.137 !       1.31 eA-3
Q162 0.374 0.116 0.153 !       1.31 eA-3
Q163 0.710 0.468 0.049 !       1.29 eA-3
C164 0.921 0.413 0.050 !       1.29 eA-3
Q165 0.646 0.446 0.295 !       1.29 eA-3
Q166 0.549 0.162 0.017 !       1.28 eA-3
Q167 0.185 0.758 0.442 !       1.28 eA-3
Q168 0.021 0.595 0.064 !       1.27 eA-3
Q169 0.763 0.237 0.329 !       1.27 eA-3
Q170 0.730 0.670 0.364 !       1.27 eA-3
Q171 0.142 0.985 0.106 !       1.27 eA-3
Q172 0.941 0.820 0.481 !       1.26 eA-3
C173 0.648 0.096 0.294 !       1.26 eA-3
Q174 0.183 0.963 0.050 !       1.26 eA-3
C175 0.986 0.396 0.155 !       1.26 eA-3
Q176 0.323 0.805 0.076 !       1.26 eA-3
Q177 0.506 0.266 0.080 !       1.25 eA-3
C178 0.110 0.491 0.170 !       1.25 eA-3
C179 0.989 0.943 0.357 !       1.24 eA-3
Q180 0.876 0.132 0.309 !       1.24 eA-3
Q181 0.056 0.096 0.404 !       1.23 eA-3
Q182 0.323 0.353 0.342 !       1.23 eA-3
Q183 0.167 0.165 0.468 !       1.23 eA-3
Q184 0.833 0.835 0.532 !       1.23 eA-3
Q185 0.970 0.440 0.173 !       1.22 eA-3
C186 0.780 0.095 0.346 !       1.22 eA-3
Q187 0.511 0.567 0.423 !       1.22 eA-3
Q188 0.365 0.405 0.201 !       1.22 eA-3
C189 0.910 0.008 0.423 !       1.21 eA-3
Q190 0.311 0.205 0.223 !       1.20 eA-3
Q191 0.107 0.969 0.218 !       1.20 eA-3
Q192 0.764 0.414 0.082 !       1.20 eA-3
Q193 0.216 0.425 0.441 !       1.20 eA-3
Q194 0.200 0.015 0.173 !       1.20 eA-3
Q195 0.786 0.845 0.108 !       1.20 eA-3
C196 0.888 0.066 0.406 !       1.20 eA-3
Q197 0.963 0.579 0.280 !       1.20 eA-3
Q198 0.938 0.228 0.172 !       1.19 eA-3
Q199 0.319 0.658 0.325 !       1.19 eA-3
;
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     1206
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0595
_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/[\s^2^(Fo^2^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04622g2.cif
_cod_data_source_block           b170528d_0ma_pl_sq
_cod_depositor_comments
'Adding full bibliography for 7057018--7057025.cif.'
_cod_database_code               7057021
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.770
_shelx_estimated_absorpt_t_min   0.770
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H12A-O12
 0.85 with sigma of 0.02
 H12B-O12
 0.85 with sigma of 0.02
 H12A-H12B
 1.4 with sigma of 0.02
 H12B-O4
 2.1 with sigma of 0.02
 O5-H12A_$1
 2.1 with sigma of 0.02
 Eu2-H12B
 2.9 with sigma of 0.02
 O1-N1
 1.25 with sigma of 0.02
3. Rigid bond restraints
 O6, N3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N6, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 Eu1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Eu1, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Eu1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Eu1 \\sim O1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Eu1 \\sim O6: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Eu1 \\sim N1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O2A \\sim O9A: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O2A) \\sim Ueq,
Uanis(C33) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
5. Others
 Fixed Sof: O2(0.47) O9(0.47) O2A(0.53) O9A(0.53)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28),
  C33(H33), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'