Novel Square Planar Copper(II) Complexes with Imino or Nitronyl Nitroxide Radicals Exhibiting Large Ferro- and Antiferromagnetic Interactions
André Cogne; Jean Laugier; Dominique Luneau; Paul Rey; Inorganic Chemistry 39 (2000) 5510–5514; doi:10.1021/ic0005590

data_4321609
_publ_contact_author
;
Luneau, Dominique
Service de Chimie Inorganique et Biologique (UMR 5046)
D\'epartement de Recherche Fondamentale sur la Mati\`ere Condens\'ee
CEA-Grenoble
38054 Grenoble cedex 9, France
;
_publ_contact_author_email       luneau@drfmc.ceng.cea.fr
_publ_contact_author_fax         '33 4 76 88 50 90'
_publ_contact_author_phone       '33 4 76 88 44 62'
_publ_section_title
;
 Novel Square Planar Copper(II) Complexes with Imino or Nitronyl Nitroxide
 Radicals Exhibiting Large Ferro- and Antiferromagnetic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5510
_journal_page_last               5514
_journal_paper_doi               10.1021/ic0005590
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C30 H34 Cu F6 N4 O8'
_chemical_formula_weight         756.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.212(2)
_cell_length_b                   9.1360(10)
_cell_length_c                   15.587(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1710.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.428
_diffrn_measured_fraction_theta_max 0.428
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71060
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1339
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.8687
_exptl_absorpt_correction_T_min  0.8687
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          1.412
_refine_ls_shift/su_mean         0.267
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1281
_reflns_number_total             1281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0005590_1.cif
_cod_data_source_block           ac262
_cod_database_code               4321609