Spin-Transition-Like Behavior on One Side in a Nitroxide-Copper(II)-Nitroxide Triad System
Atsushi Okazawa; Takayuki Ishida; Inorganic Chemistry 49 (2010) 10144–10147; doi:10.1021/ic101536q

data_4316984
_publ_contact_author_address
;
    Department of Engineering Science, 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
;
 Spin-Transition-Like Behavior on One Side in a
 Nitroxide-Copper(II)-Nitroxide Triad System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10144
_journal_page_last               10147
_journal_paper_doi               10.1021/ic101536q
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H38 Cu N4 O4, 2(B F4) '
_chemical_formula_sum            'C30 H38 B2 Cu F8 N4 O4'
_chemical_formula_weight         755.81
_chemical_melting_point          401.
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.256(5)
_cell_length_b                   16.039(12)
_cell_length_c                   18.490(8)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    94.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3338(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_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 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38742
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.801
_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    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.17
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3378 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.004(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7619
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                5362
_reflns_number_total             7619
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101536q_si_002_2.cif
_cod_data_source_block           '__Cu(phpyNO)2_90K'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'ad ' changed to 'ad'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C30 H38 B2 Cu F8 N4 O4 '
_cod_database_code               4316984