cis-2,2'-Bipyrimidine-Bridged Polynuclear Complex: A Stairway-like Mixed-Valent {Fe4} Cluster
Pablo Alborés; Eva Rentschler; Inorganic Chemistry 49 (2010) 8953–8961; doi:10.1021/ic1013472

data_4316645
_publ_contact_author_address
;INQUIMAE-FCEN-Universidad de Buenos Aires
Ciudad  Universitaria- Pabellon 2- 3 piso
C1428EHA Buenos Aires- Argentina
;
_publ_contact_author_email       albores@qi.fcen.uba.ar
_publ_contact_author_name        'Pablo Albores'
_publ_section_title
;
 cis-2,2'-Bipyrimidine-Bridged Polynuclear Complex: A Stairway-like
 Mixed-Valent {Fe4} Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8953
_journal_page_last               8961
_journal_paper_doi               10.1021/ic1013472
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H26 Cl10 Fe4 N12 O4'
_chemical_formula_weight         1124.47
_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                 96.8550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4691(3)
_cell_length_b                   11.7690(5)
_cell_length_c                   22.9889(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2006.37(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21602
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_correction_T_min  0.7756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0301P)^2^+2.5053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                3788
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1013472_si_001.cif
_cod_data_source_block           pa_442_1_0m
_cod_original_cell_volume        2006.37(25)
_cod_database_code               4316645