Coexistence of Spin Canting and Metamagnetism in a One-Dimensional Mn(III) Complex Bridged by a Single End-to-End Azide
Hyun Hee Ko; Jeong Hak Lim; Hyoung Chan Kim; Chang Seop Hong; Inorganic Chemistry 45 (2006) 8847–8849; doi:10.1021/ic061415+

data_4327312
_publ_section_title
;
 Coexistence of Spin Canting and Metamagnetism in a One-Dimensional
 Mn(III) Complex Bridged by a Single End-to-End Azide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8847
_journal_page_last               8849
_journal_paper_doi               10.1021/ic061415+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H12 Br2 Mn N5 O2'
_chemical_formula_weight         521.07
_chemical_name_systematic
;
 ?
;
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_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            8
_cell_length_a                   11.5082(2)
_cell_length_b                   11.2664(2)
_cell_length_c                   27.3565(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3546.93(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEXIII Area Detector'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21406
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    5.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+4.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2772
_reflns_number_total             4401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0614152Bsi20060728_035501.cif
_cod_data_source_block           ort
_cod_database_code               4327312