Di-maltol-polyamine ligands to form heterotrinuclear metal complexes: solid state, aqueous solution and magnetic characterization.
Benelli, Cristiano; Borgogelli, Elisa; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5848–5859; doi:10.1039/c3dt32130d

data_7022599
_publ_section_title
;
 Di-maltol-polyamine ligands to form heterotrinuclear metal complexes:
 solid state, aqueous solution and magnetic characterization.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5848
_journal_page_last               5859
_journal_paper_doi               10.1039/c3dt32130d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C32 H48 Cl3 Cu2 Gd N4 O30'
_chemical_formula_weight         1359.42
_chemical_name_systematic
;
?
;
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.983(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6924(4)
_cell_length_b                   23.6542(8)
_cell_length_c                   16.2397(6)
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.2950
_cell_measurement_theta_min      4.2579
_cell_volume                     4973.7(3)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
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_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
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_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.35
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_exptl_absorpt_coefficient_mu    2.424
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedal
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11286
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                5949
_reflns_number_total             11286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32130d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7022599