Synthesis, crystal structure and magnetic properties of novel heterobimetallic malonate-bridged MIIReIV complexes (M = Mn, Fe, Co and Ni)
Cuevas, Alicia; Kremer, Carlos; Suescun, Leopoldo; Russi, Silvia; Mombrú, Alvaro W.; Lloret, Francesc; Julve, Miguel; Faus, Juan; Dalton Transactions  (2007) 5305–; doi:10.1039/b708927a

data_7006098
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of novel
 heterobimetallic malonate-bridged MIIReIV complexes (M = Mn, Fe, Co
 and Ni)
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5305
_journal_paper_doi               10.1039/b708927a
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C17 H18 Cl4 Mn1 N2 O6 Re1, C14 H12 N2, C2 H3 N, H2 O'
_chemical_formula_sum            'C33 H35 Cl4 Mn N5 O7 Re'
_chemical_formula_weight         996.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-06-30T15:14:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.389(2)
_cell_length_b                   26.676(10)
_cell_length_c                   20.655(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.15
_cell_measurement_theta_min      10.05
_cell_measurement_wavelength     0.71073
_cell_volume                     4034(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1997'
_computing_data_collection       'MSC/AFC Diffractometer Software, 1997'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1997'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-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  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9281
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
MSC/AFC Diffractometer Software, 1997
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.371
_refine_diff_density_min         -9.804
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7091
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.20P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                5021
_reflns_number_total             7091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708927a.txt
_cod_data_source_block           cmp5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H35 Cl4 Mn1 N5 O7 Re1'
_cod_database_code               7006098