Syntheses, structures, electrochemistry and magnetic properties of chain-like dicyanamide manganese(iii) and iron(iii) complexes with salen ligand
Shi, Qian; Cao, Rong; Li, Xing; Luo, Junhua; Hong, Maochun; Chen, Zhongning; New Journal of Chemistry 26 (2002) 1397–; doi:10.1039/b200907b

data_7050845
_publ_section_title
;
 Syntheses, structures, electrochemistry and magnetic properties of
 chain-like dicyanamide manganese(iii) and iron(iii) complexes with
 salen ligand
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1397
_journal_paper_doi               10.1039/b200907b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C18 H14 Mn N5 O2'
_chemical_formula_weight         387.28
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   11.28260(10)
_cell_length_b                   17.0485(2)
_cell_length_c                   17.5949(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3384.40(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10087
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+2.4402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2157
_reflns_number_total             2983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200907b.txt
_cod_data_source_block           Mn-CN
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7050845