Chimeric design of heterospin 2p-3d, 2p-4f, and 2p-3d-4f complexes using a novel family of paramagnetic dissymmetric compartmental ligands
Andruh, Marius; Patrascu, Andrei; Calancea, Sergiu; Briganti, Matteo; Soriano, Stephane Serge Yves Gerome; Madalan, Augustin M.; Cassaro, Rafael A. A.; Caneschi, Andrea; Totti, Federico; Vaz, Maria G. F.; Chem. Commun.  (2017) –; doi:10.1039/C7CC03236F

data_7120178
_publ_section_title
;
 Chimeric design of heterospin 2p-3d, 2p-4f, and 2p-3d-4f complexes using
 a novel family of paramagnetic dissymmetric compartmental ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03236F
_journal_year                    2017
_chemical_formula_sum            'C39 H33 Br Co Dy F24 N4 O11'
_chemical_formula_weight         1491.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.084(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9813(8)
_cell_length_b                   12.2926(4)
_cell_length_c                   20.8211(7)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.2422
_cell_measurement_theta_min      1.9390
_cell_volume                     5450.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80299
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.731
_diffrn_reflns_theta_max         21.731
_diffrn_reflns_theta_min         2.111
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       plate
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   0.7447
_exptl_transmission_factor_min   0.5977
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+26.7423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4651
_reflns_number_total             6428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03236f2.cif
_cod_data_source_block           compound3
_cod_database_code               7120178
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_shelx_res_checksum              55533