Magneto-structural studies on heterobimetallic malonate-bridged M(II)Re(IV) complexes (M = Mn, Co, Ni and Cu).
Cuevas, Alicia; Kremer, Carlos; Suescun, Leopoldo; Mombrú, Alvaro W; Lloret, Francesc; Julve, Miguel; Faus, Juan; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11403–11411; doi:10.1039/c0dt00879f

data_7026908
_publ_section_title
;
 Magneto-structural studies on heterobimetallic malonate-bridged
 M(II)Re(IV) complexes (M = Mn, Co, Ni and Cu).
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11403
_journal_page_last               11411
_journal_paper_doi               10.1039/c0dt00879f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C31 H26 Br4 Co N4 O4 Re, C2 H3 N'
_chemical_formula_sum            'C33 H29 Br4 Co N5 O4 Re'
_chemical_formula_weight         1124.38
_chemical_name_common
;
mu-malonate-bis(2,9-dimethyl-1,10phenanthroline)cobalt(ii)-
tetrabromorhenium(IV) -- acetonitrile (1/1)
;
_chemical_name_systematic
;
\m-malonate-bis(2,9-dimethyl-1,10phenanthroline)cobalt(II)-
tetrabromorhenium(IV) -- acetonitrile (1/1)
;
_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
_audit_creation_date             2004-09-06T14:58:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.144(12)
_cell_angle_beta                 63.065(10)
_cell_angle_gamma                69.742(12)
_cell_formula_units_Z            2
_cell_length_a                   12.4658(19)
_cell_length_b                   12.6397(18)
_cell_length_c                   13.7550(19)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.79
_cell_measurement_theta_min      10.04
_cell_volume                     1812.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1993'
_computing_data_collection       'MSC/AFC Diffractometer Software, 1993'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1993'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.247
_exptl_absorpt_correction_T_max  0.6832
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MSC/AFC Diffractometer Software, 1993'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.06
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.8298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4625
_reflns_number_total             6138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00879f.txt
_cod_data_source_block           cmp2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026908