A series of dinuclear lanthanide(iii) complexes constructed from Schiff base and β-diketonate ligands: synthesis, structure, luminescence and SMM behavior
Sun, Ou; Chen, Peng; Li, Hong-Feng; Gao, Ting; Sun, Wen-Bin; Li, Guang-Ming; Yan, Peng-Fei; CrystEngComm 18 (2016) 4627–; doi:10.1039/C6CE00354K

data_7225100
_publ_section_title
;
 A series of dinuclear lanthanide(iii) complexes constructed from Schiff
 base and \b-diketonate ligands: synthesis, structure, luminescence and
 SMM behavior
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4627
_journal_paper_doi               10.1039/C6CE00354K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C104 H80 Gd2 N4 O12, 2(O)'
_chemical_formula_sum            'C104 H80 Gd2 N4 O14'
_chemical_formula_weight         1924.22
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                85.809(4)
_cell_angle_beta                 88.882(4)
_cell_angle_gamma                63.111(5)
_cell_formula_units_Z            1
_cell_length_a                   13.2572(8)
_cell_length_b                   13.5997(7)
_cell_length_c                   14.1795(7)
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6167
_cell_measurement_theta_min      3.0701
_cell_volume                     2273.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   36.00  112.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -       25.5830  178.0000   60.0000 76

  2 omega  -97.00  -52.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -57.0000  -90.0000 45

  3 omega    8.00   43.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   57.0000   60.0000 35

  4 omega  -44.00   42.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   57.0000  150.0000 86

  5 omega -113.00  -66.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  178.0000  -60.0000 47

  6 omega  -46.00   42.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -19.0000  -90.0000 88

  7 omega  -78.00    2.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  111.0000  178.0000 80
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0120733000
_diffrn_orient_matrix_UB_12      0.0466906000
_diffrn_orient_matrix_UB_13      -0.0319680000
_diffrn_orient_matrix_UB_21      -0.0381399000
_diffrn_orient_matrix_UB_22      0.0348158000
_diffrn_orient_matrix_UB_23      0.0328348000
_diffrn_orient_matrix_UB_31      0.0447091000
_diffrn_orient_matrix_UB_32      0.0067383000
_diffrn_orient_matrix_UB_33      0.0204030000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16552
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0433
_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/[\s^2^(Fo^2^)+(0.0650P)^2^+2.3564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                7901
_reflns_number_total             9290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00354k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7225096--7225100.cif.'
_cod_database_code               7225100
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51)
;
_olex2_submission_special_instructions 'No special instructions were received'