An Azide-Bridged Homospin Single-Chain Magnet: [Co(2,2'-bithiazoline)(N3)2]n
Tian-Fu Liu; Dan Fu; Song Gao; Yuan-Zhu Zhang; Hao-Ling Sun; Gang Su; Yong-Jiang Liu; Journal of the American Chemical Society 125 (2003) 13976–13977; doi:10.1021/ja0380751

data_4114363
_publ_section_title
;
 An Azide-Bridged Homospin Single-Chain Magnet:
 [Co(2,2'-bithiazoline)(N3)2]n
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13976
_journal_page_last               13977
_journal_paper_doi               10.1021/ja0380751
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C18 H24 Co3 N24 S6'
_chemical_formula_weight         945.76
_chemical_name_systematic
; 
 ? 
;
_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                 102.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8037(6)
_cell_length_b                   22.6796(15)
_cell_length_c                   17.67930(12)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.812
_cell_measurement_theta_min      2.529
_cell_volume                     3440.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17810
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       needle
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4037
_reflns_number_total             8052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0380751si20030822_110708.cif
_cod_data_source_block           CobtN3
_cod_database_code               4114363