Lanthanoid complexes supported by retro-Claisen condensation products of β-triketonates.
Abad Galán, Laura; Sobolev, Alexandre N.; Zysman-Colman, Eli; Ogden, Mark I.; Massi, Massimiliano; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17469–17478; doi:10.1039/c8dt03585g

data_7048086
_publ_section_title
;
 Lanthanoid complexes supported by retro-Claisen condensation products of
 \b-triketonates.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17469
_journal_page_last               17478
_journal_paper_doi               10.1039/c8dt03585g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C116 H122 O16 Tb2, 4(C2 H6 O)'
_chemical_formula_sum            'C124 H146 O20 Tb2'
_chemical_formula_weight         2274.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55865
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        67.280
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_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+2.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9188
_reflns_number_total             9972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03585g2.cif
_cod_data_source_block           mxm257la
_cod_depositor_comments
'Adding full bibliography for 7048079--7048089.cif.'
_cod_original_cell_volume        5598.36(8)
_cod_database_code               7048086
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.397
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              55805