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_7026909
_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         'C27 H18 Br4 Cu N4 O4 Re, 0.25(H2 O)'
_chemical_formula_sum            'C27 H18.5 Br4 Cu N4 O4.25 Re'
_chemical_formula_weight         1036.34
_chemical_name_common
;
mu-malonate-bis(1,10phenanthroline)copper(ii)-
tetrabromorhenium(IV) - water (1/0.25)
;
_chemical_name_systematic
;
\m-malonate-bis(1,10phenanthroline)copper(II)-tetrabromorhenium(IV) - water
(1/0.25)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-09-07T19:02:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.104(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.602(3)
_cell_length_b                   14.201(13)
_cell_length_c                   16.0894(14)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.22
_cell_measurement_theta_min      15.40
_cell_volume                     2872(3)
_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 0.999
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8083
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.56
_exptl_absorpt_correction_T_max  0.149
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MSC/AFC Diffractometer Software, 1993'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.124
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0793P)^2^+2.8569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                4465
_reflns_number_total             6608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00879f.txt
_cod_data_source_block           cmp5
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C27 H18.50 Br4 Cu N4 O4.25 Re'
_cod_database_code               7026909