Ferro- and Antiferromagnetic Coupling Switch Accompanied by Twist Deformation around the Copper(II) and Nitroxide Coordination Bond
Atsushi Okazawa; Daisuke Hashizume; Takayuki Ishida; Journal of the American Chemical Society 132 (2010) 11516–11524; doi:10.1021/ja102163d

data_4102863
_publ_contact_author_address
;
    Department of Applied Physics and Chemistry, The University of 
    Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-42-443-5501 '
_publ_contact_author_name        'Takayuki Ishida'
_publ_contact_author_phone       ' +81-42-443-5490 '
_publ_section_title
;
 Ferro- and Antiferromagnetic Coupling Switch Accompanied by Twist
 Deformation around the Copper(II) and Nitroxide Coordination Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11516
_journal_page_last               11524
_journal_paper_doi               10.1021/ja102163d
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C36 H52 Cu2 N8 O4, 2(Cl O4) '
_chemical_formula_sum            'C36 H52 Cl2 Cu2 N8 O12'
_chemical_formula_weight         986.85
_chemical_melting_point          450(2)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2009-07-10
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.771(15)
_cell_length_b                   17.178(15)
_cell_length_c                   12.672(11)
_cell_measurement_reflns_used    54311
_cell_measurement_temperature    90.
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      1.0
_cell_volume                     4304(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      90.
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44670
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5339
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 0.5000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                3456
_reflns_number_total             5339
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja102163d_si_004.cif
_cod_data_source_block           '_[Cu(2pyNO-)(2pyNO.)]2(ClO4-)2_90K'
_cod_original_formula_sum        'C36 H52 Cl2 Cu2 N8 O12 '
_cod_database_code               4102863