Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging Ligands
Concepción López; Ramon Costa; Francesc Illas; Elies Molins; Enric Espinosa; Inorganic Chemistry 39 (2000) 4560–4565; doi:10.1021/ic000521n

data_4321412
_publ_section_title
;
 Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4560
_journal_page_last               4565
_journal_paper_doi               10.1021/ic000521n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C34 H52 Cu2 Fe2 N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C34 H52 Cl2 Cu2 Fe2 N6 O12'
_chemical_formula_weight         1046.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.920(2)
_cell_length_b                   12.925(2)
_cell_length_c                   15.768(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.
_cell_measurement_theta_min      13.
_cell_volume                     2018.6(6)
_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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6280
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'PSI scan empirical absorption correction'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3324
_reflns_number_total             6087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000521n.cif
_cod_data_source_block           IC-00-0521-N_(dpt5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4321412