Tailoring the Exchange Interaction in Covalently Linked Basic Carboxylate Clusters through Bridging Ligand Selection
Pablo Alborés; Christian Plenk; Eva Rentschler; Inorganic Chemistry 51 (2012) 8373–8384; doi:10.1021/ic300911j

data_4329894
_publ_contact_author_address
;INQUIMAE-DQIAyQF
Facultad de Ciencias Exactas y Naturales
Universidad de Buenos Aires
Ciudad Universitaria-Pabell\'on 2- 3 Piso
Buenos Aires-Argentina
;
_publ_contact_author_email       albores@qi.fcen.uba.ar
_publ_contact_author_name        'Dr. Pablo Albores'
_publ_contact_author_phone       0541145763380
_publ_section_title
;
 Tailoring the Exchange Interaction in Covalently Linked Basic Carboxylate
 Clusters through Bridging Ligand Selection
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8373
_journal_page_last               8384
_journal_paper_doi               10.1021/ic300911j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H133 Fe4 N7 Ni2 O28'
_chemical_formula_weight         2029.79
_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_method           SHELXL-97
_cell_angle_alpha                70.9860(9)
_cell_angle_beta                 89.7010(10)
_cell_angle_gamma                78.0580(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3486(4)
_cell_length_b                   19.8359(6)
_cell_length_c                   21.3114(6)
_cell_measurement_temperature    173(2)
_cell_volume                     5207.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53690
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.862989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       prism
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         21179
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.0042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                14906
_reflns_number_total             21179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300911j_si_001_4.cif
_cod_data_source_block           pa_xd_424_0m
_cod_original_cell_volume        5207.7(4)
_cod_database_code               4329894