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_7057023
_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         'C38 H33 N9 Nd2 O16, C2 H3 N'
_chemical_formula_sum            'C40 H36 N10 Nd2 O16'
_chemical_formula_weight         1201.27
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.919(2)
_cell_length_b                   17.787(4)
_cell_length_c                   23.397(5)
_cell_measurement_reflns_used    23068
_cell_measurement_temperature    223.1500
_cell_measurement_theta_max      34.7797
_cell_measurement_theta_min      2.1170
_cell_volume                     4442.8(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      223.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 34.9663
              2theta: -19.9945
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0762
_diffrn_orient_matrix_UB_12      -0.0483
_diffrn_orient_matrix_UB_13      -0.0251
_diffrn_orient_matrix_UB_21      -0.0297
_diffrn_orient_matrix_UB_22      0.0260
_diffrn_orient_matrix_UB_23      0.0400
_diffrn_orient_matrix_UB_31      -0.0178
_diffrn_orient_matrix_UB_32      0.0261
_diffrn_orient_matrix_UB_33      -0.0302
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17698
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.780
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Jacobson, R.(1998) Private communication'
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.794
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     2676
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0660P)^2^+11.6041P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7048
_reflns_number_total             7808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04622g2.cif
_cod_data_source_block           t_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7057018--7057025.cif.'
_cod_database_code               7057023
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.619
_shelx_estimated_absorpt_t_min   0.329
_diffrn_number_total             17365
_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
2. Uiso/Uaniso restraints and constraints
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 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within
8.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C29(H29a,H29b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,
 H39c)
;
_olex2_submission_special_instructions 'No special instructions were received'