Circular and Chainlike Copper(II)-Lanthanide(III) Complexes Generated by Assembly Reactions of Racemic and Chiral Copper(II) Cross-Linking Ligand Complexes with Ln(III)(NO3)3·6H2O (Ln(III) = Gd(III), Tb(III), Dy(III)).
Ueno, Takahiro; Fujinami, Takeshi; Matsumoto, Naohide; Furusawa, Masaki; Irie, Ryo; Re, Nazzareno; Kanetomo, Takuya; Ishida, Takayuki; Sunatsuki, Yukinari; Inorganic chemistry 56 (2017) 1679–1695; doi:10.1021/acs.inorgchem.6b02668

data_4345394
_publ_section_title
;
 Circular and Chainlike Copper(II)-Lanthanide(III) Complexes Generated by
 Assembly Reactions of Racemic and Chiral Copper(II) Cross-Linking Ligand
 Complexes with Ln(III)(NO3)3&#x00B7;6H2O (Ln(III) = Gd(III), Tb(III),
 Dy(III)).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1679
_journal_page_last               1695
_journal_paper_doi               10.1021/acs.inorgchem.6b02668
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C34 H31 Cu Gd N6 O10'
_chemical_formula_sum            'C34 H31 Cu Gd N6 O10'
_chemical_formula_weight         904.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.4892(4)
_cell_length_b                   15.7803(4)
_cell_length_c                   15.8966(5)
_cell_measurement_reflns_used    23858
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.99
_cell_volume                     3383.81(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32777
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800.00
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.124
_refine_diff_density_max         2.100
_refine_diff_density_min         -2.990
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3424 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.025(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6112
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1526.1800    2142.8500    701.1150
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                6112
_reflns_number_total             7711
_reflns_threshold_expression     F^2^>2.1\s(F^2^)
_cod_data_source_file            ic6b02668_si_004.cif
_cod_data_source_block           CuGd(RR)-120K
_cod_original_cell_volume        3383.79(16)
_cod_database_code               4345394