Synthesis, structure, and magnetic properties of the halide-bridged dimeric complex [(bpmaL1)Fe(mu-Cl)Cl]2
Minkyu Yang; Eunhee Kim; Jong Hwa Jeong; Kil Sik Min; Hyosun Lee; Inorganica Chimica Acta 394 (2013) 501–505; doi:10.1016/j.ica.2012.09.010

data_1512831
_publ_section_title
;
 Synthesis, structure, and magnetic properties of the halide-bridged
 dimeric complex [(bpmaL1)Fe(mu-Cl)Cl]2
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              501
_journal_page_last               505
_journal_paper_doi               10.1016/j.ica.2012.09.010
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C14 H15 Cl2 Fe N5'
_chemical_formula_sum            'C14 H15 Cl2 Fe N5'
_chemical_formula_weight         380.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.143(6)
_cell_angle_beta                 105.797(6)
_cell_angle_gamma                94.701(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9804(5)
_cell_length_b                   9.8764(5)
_cell_length_c                   10.5081(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.84
_cell_measurement_theta_min      11.21
_cell_volume                     819.41(10)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius. 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_molecular_graphics    'ORTEPIII for windows (McArdle, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3304
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0508P)^2^+0.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2603
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-501-505.cif
_cod_data_source_block           lhs10a
_cod_original_cell_volume        819.41(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512831