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_7120177
_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            'C34 H32 Br Co2 F18 N4 O9'
_chemical_formula_weight         1180.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.824(2)
_cell_angle_beta                 92.716(2)
_cell_angle_gamma                92.592(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8538(6)
_cell_length_b                   12.8545(5)
_cell_length_c                   14.0294(6)
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9698
_cell_measurement_theta_min      2.2066
_cell_volume                     2310.02(17)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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  0.1420
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         13956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0513P)^2^+1.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6069
_reflns_number_total             13956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03236f2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__exptl_absorpt_process_details' replaced with
'_exptl_absorpt_process_details'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120177
_shelxl_version_number           2014-3
_shelx_res_checksum              27801