Complexation of Lanthanides with Glutaroimide-dioxime: Binding Strength and Coordination Modes.
Ansari, Seraj A.; Yang, Yanqiu; Zhang, Zhicheng; Gagnon, Kevin J.; Teat, Simon J.; Luo, Shunzhong; Rao, Linfeng; Inorganic chemistry 55 (2016) 1315–1323; doi:10.1021/acs.inorgchem.5b02653

data_4344749
_publ_section_title
;
 Complexation of Lanthanides with Glutaroimide-dioxime: Binding Strength
 and Coordination Modes.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1315
_journal_page_last               1323
_journal_paper_doi               10.1021/acs.inorgchem.5b02653
_journal_volume                  55
_journal_year                    2016
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_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_b                   25.326(2)
_cell_length_c                   13.8827(12)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.605
_cell_measurement_theta_min      3.200
_cell_volume                     7223.6(11)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
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_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
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_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
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_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         1.930
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 - Bruker AXS, Madison WI'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       needle
_exptl_crystal_F_000             4564
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.597
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.480(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         27515
_refine_ls_number_restraints     1098
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+3.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                25081
_reflns_number_total             27515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02653_si_001.cif
_cod_data_source_block           euliga
_cod_original_formula_sum        'C30 H77 Cl6 Eu4 N18 O50.50'
_cod_database_code               4344749
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              31774
_shelx_hkl_checksum              5557