Preparations, Crystal Structures, and Magnetic Properties of N,N-Dipyridylaminoxyl as a New Magnetic Coupler and Its One-Dimensional Cobalt(II) Chains
Kensuke Murashima; Takeaki Watanabe; Shinji Kanegawa; Daisuke Yoshihara; Yuji Inagaki; Satoru Karasawa; Noboru Koga; Inorganic Chemistry 51 (2012) 4982–4993; doi:10.1021/ic202397m

data_4329026
_publ_contact_author_email       koga@fc.phar.kyusyu-u.ac.jp
_publ_contact_author_fax         +81-92-642-6590
_publ_contact_author_name        'Noboru  Koga'
_publ_contact_author_phone       +81-92-642-6590
_publ_section_title
;
 Preparations, Crystal Structures, and Magnetic Properties of
 N,N-Dipyridylaminoxyl as a New Magnetic Coupler and Its One-Dimensional
 Cobalt(II) Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4982
_journal_page_last               4993
_journal_paper_doi               10.1021/ic202397m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 N3 O '
_chemical_formula_sum            'C10 H8 N3 O'
_chemical_formula_weight         186.19
_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                   7.9199(9)
_cell_length_b                   10.5011(11)
_cell_length_c                   10.6624(11)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    146.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     886.77(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      146.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7673
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       needle
_exptl_crystal_F_000             388.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  710 Friedel Pairs'
_refine_ls_abs_structure_Flack   -6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1734
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                916
_reflns_number_total             1734
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic202397m_si_002_9.cif
_cod_data_source_block           '_NOpy2'
_cod_original_cell_volume        886.76(16)
_cod_original_formula_sum        'C10 H8 N3 O '
_cod_database_code               4329026