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_7050846
_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 Fe N5 O2'
_chemical_formula_weight         388.19
_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                   11.4946(3)
_cell_length_b                   16.5213(4)
_cell_length_c                   17.86420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3392.51(12)
_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_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10389
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.912
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          7.350
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+3.5295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1898
_reflns_number_total             2989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200907b.txt
_cod_data_source_block           Fe-CN
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7050846