Synthesis, crystal structure and magnetic properties of new dinuclear Mn(III) compounds with 4-ClC6H4COO and 4-BrC6H4COO bridges
Corbella, M; Gomez, V; Garcia, B; Rodriguez, E; Albela, B; Maestro, M A; Inorganica Chimica Acta 376 (2011) 456–462; doi:10.1016/j.ica.2011.07.016

data_1507786
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of new dinuclear
 Mn(III) compounds with 4-ClC6H4COO and 4-BrC6H4COO bridges
;
_journal_issue                   1
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              456
_journal_page_last               462
_journal_paper_doi               10.1016/j.ica.2011.07.016
_journal_volume                  376
_journal_year                    2011
_chemical_formula_sum            'C48 H54 Cl4 Mn2 N4 O18'
_chemical_formula_weight         1226.63
_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                81.046(2)
_cell_angle_beta                 75.573(2)
_cell_angle_gamma                78.114(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5248(6)
_cell_length_b                   19.3128(9)
_cell_length_c                   23.8828(12)
_cell_measurement_temperature    100(2)
_cell_volume                     5441.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40578
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.7726
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         40578
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0850
_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^)+(0.0680P)^2^+27.5756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                22751
_reflns_number_total             40578
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c_2.cif
_cod_data_source_block           mb12bc1n
_cod_database_code               1507786