Reversal of magnetic exchange coupling between copper(II) and Blatter radical depending on the coordination environment
Sidharth, Thulaseedharan Nair Sailaja; Nasani, Rajendar; Gupta, Arindam; Sooraj, Bhuvanachandran Nair Sreekala; Roy, Subhadip; Mondal, Arpan; Konar, Sanjit; Inorganica Chimica Acta 503 (2020) 119395–; doi:10.1016/j.ica.2019.119395

data_1565355
_publ_section_title
;
 Reversal of magnetic exchange coupling between copper(II) and Blatter
 radical depending on the coordination environment
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119395
_journal_paper_doi               10.1016/j.ica.2019.119395
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C29 H14 Cu F15 N4 O4'
_chemical_formula_sum            'C29 H14 Cu F15 N4 O4'
_chemical_formula_weight         830.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                111.17(2)
_cell_angle_beta                 90.31(2)
_cell_angle_gamma                90.25(2)
_cell_formula_units_Z            2
_cell_length_a                   11.061(5)
_cell_length_b                   11.877(5)
_cell_length_c                   12.695(5)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    144(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.51
_cell_volume                     1555.2(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      144.36
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1444
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45889
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        23.690
_diffrn_reflns_theta_max         23.690
_diffrn_reflns_theta_min         2.511
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0189P)^2^+2.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3506
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-503-119395.cif
_cod_data_source_block           cu_4cf3
_cod_original_cell_volume        1555.3(11)
_cod_database_code               1565355
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F13_2-F11_2 \\sim F13_2-F12_2 \\sim F12B-F13B \\sim F12B-F11B \\sim
F11_2-F12_2 \\sim F13B-F11B
 with sigma of 0.04
 C11_2-F13_2 \\sim C11_2-F12B \\sim C11_2-F11_2 \\sim C11_2-F13B \\sim
C11_2-F12_2 \\sim C11_2-
 F11B \\sim C11_2-C1_2
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F11_2, F12_2, F13_2, C1_2, C11_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F11B, F12B, F13B, C1_2, C11_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F11B)=Sof(F12B)=Sof(F13B)=1-FVAR(1)
 Sof(F11)=Sof(F12)=Sof(F13)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C2(H2), C2(H2)
;