Magneto-Structure Relationship in Copper(II) and Nickel(II) Complexes Chelated with Stabletert-Butyl 5-Phenyl-2-pyridyl Nitroxide and Related Radicals
Atsushi Okazawa; Yasunori Nagaichi; Takashi Nogami; Takayuki Ishida; Inorganic Chemistry 47 (2008) 8859–8868; doi:10.1021/ic800937n

data_4306009
_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
;
Magneto-Structure Relationship in Copper(II) and Nickel(II) Complexes
Chelated with Stabletert-Butyl 5-Phenyl-2-pyridyl Nitroxide and Related
Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8859
_journal_page_last               8868
_journal_paper_doi               10.1021/ic800937n
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H38 N4 Ni O4, 2(Cl O4)'
_chemical_formula_sum            'C30 H38 Cl2 N4 Ni O12'
_chemical_formula_weight         776.26
_chemical_melting_point          152
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.5278(7)
_cell_length_b                   15.7492(10)
_cell_length_c                   18.7820(14)
_cell_measurement_reflns_used    23900
_cell_measurement_temperature    104.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3409.9(4)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15406
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1616.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1737 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.212(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3923
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                2749
_reflns_number_total             3923
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800937n_si_001_4.cif
_cod_data_source_block           '__[Ni(phpyNO)2(H2O)2].(ClO4)2'
_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 Cl2 N4 Ni O12 '
_cod_database_code               4306009