New Families of Hetero-tri-spin 2p-3d-4f Complexes: Synthesis, Crystal Structures, and Magnetic Properties.
Escobar, Lívia B L; Guedes, Guilherme P.; Soriano, Stéphane; Speziali, Nivaldo L.; K Jordão, Alessandro; Cunha, Anna Claudia; Ferreira, Vitor F.; Maxim, Catalin; Novak, Miguel A.; Andruh, Marius; Vaz, Maria G. F.; Inorganic chemistry 53 (2014) 7508–7517; doi:10.1021/ic5008044

data_4340082
_publ_section_title
;
 New Families of Hetero-tri-spin 2p-3d-4f Complexes: Synthesis, Crystal
 Structures, and Magnetic Properties.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7508
_journal_page_last               7517
_journal_paper_doi               10.1021/ic5008044
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C116 H84 Cu2 F96 Gd4 N16 O40'
_chemical_formula_sum            'C116 H84 Cu2 F96 Gd4 N16 O40'
_chemical_formula_weight         4922.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             2013-10-23T15:59:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.762(4)
_cell_angle_beta                 98.792(4)
_cell_angle_gamma                93.612(4)
_cell_formula_units_Z            1
_cell_length_a                   11.4940(6)
_cell_length_b                   16.7552(7)
_cell_length_c                   23.5889(12)
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2216
_cell_measurement_theta_min      1.7983
_cell_volume                     4356.4(4)
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Mercury and Ortep for Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33478
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67641
_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            green
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2390
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.091
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         15379
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+19.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.131
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                11093
_reflns_number_total             15386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008044_si_003.cif
_cod_data_source_block           gdcuradverde
_cod_depositor_comments
'Adding full bibliography for 4340079--4340083.cif.'
_cod_database_code               4340082