Spin Canting and Metamagnetism in 2D and 3D Cobalt(II) Coordination Networks with Alternating Double End-On and Double End-to-End Azido Bridges
Jaursup Boonmak; Motohiro Nakano; Narongsak Chaichit; Chaveng Pakawatchai; Sujittra Youngme; Inorganic Chemistry 50 (2011) 7324–7333; doi:10.1021/ic201035c

data_4325828
_publ_contact_author_address
;
      Department of Chemistry
      Faculty of Science                  
      Khon Kaen University
      Khon Kaen 40002
      THAILAND          
;
_publ_contact_author_email       sujittra@kku.ac.th
_publ_contact_author_fax         '66 043 202373'
_publ_contact_author_name        'Dr.Sujittra Youngme'
_publ_contact_author_phone       '66 043 242222-41 Ext. 2243'
_publ_section_title
;
 Spin Canting and Metamagnetism in 2D and 3D Cobalt(II) Coordination
 Networks with Alternating Double End-On and Double End-to-End Azido
 Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7324
_journal_page_last               7333
_journal_paper_doi               10.1021/ic201035c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C4 H5 Co N9'
_chemical_formula_weight         238.10
_chemical_name_systematic
; 
 2-aminopyrazine diazido cobalt(II) 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.440(2)
_cell_length_b                   7.1808(12)
_cell_length_c                   13.845(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.83
_cell_volume                     839.1(3)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer 
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2202
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.572892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+3.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                565
_reflns_number_total             674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201035c_si_002_1.cif
_cod_data_source_block           complex1
_cod_database_code               4325828