First coordination compounds based on a bis(imino nitroxide) biradical and 4f metal ions: synthesis, crystal structures and magnetic properties.
Reis, Samira G.; Briganti, Matteo; Martins, Daniel O. T. A.; Akpinar, Handan; Calancea, Sergiu; Guedes, Guilherme P.; Soriano, Stéphane; Andruh, Marius; Cassaro, Rafael A. A.; Lahti, Paul M.; Totti, Federico; Vaz, Maria G. F.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2936–2944; doi:10.1039/c5dt04469c

data_7037764
_publ_section_title
;
 First coordination compounds based on a bis(imino nitroxide) biradical
 and 4f metal ions: synthesis, crystal structures and magnetic properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2936
_journal_page_last               2944
_journal_paper_doi               10.1039/c5dt04469c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C50 H37 F36 Gd2 I N4 O16'
_chemical_formula_sum            'C50 H37 F36 Gd2 I N4 O16'
_chemical_formula_weight         2075.24
_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             2013-11-08T11:08:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-28 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.610(4)
_cell_angle_beta                 83.439(4)
_cell_angle_gamma                64.895(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5796(6)
_cell_length_b                   13.3674(5)
_cell_length_c                   23.2909(13)
_cell_measurement_reflns_used    8727
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.0975
_cell_measurement_theta_min      1.7978
_cell_volume                     3519.5(3)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;   
Macrae, C. F., Edgington, P. R., McCabe, P. Pidcock, E., Shields, G. P.Taylor,
 R., Towler, M. & van de Streek, J. (2006).<i>J. Appl. Cryst.</i>
 <b>39</b>, 453--457
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27378
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78972
_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            pink
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1996
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-heptane/chloroform'
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.87
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         12874
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.32
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+22.2942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                9298
_reflns_number_total             12415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04469c2.cif
_cod_data_source_block           gdhfacradprosa3
_cod_depositor_comments
'Adding full bibliography for 7037764--7037767.cif.'
_cod_database_code               7037764