Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based Ligands with NCE (E = S, Se, BH3) Coligands
Worku A. Gobeze; Victoria A. Milway; Juan Olguín; Guy N. L. Jameson; Sally Brooker; Inorganic Chemistry 51 (2012) 9056–9065; doi:10.1021/ic3012052

data_4330089
_publ_section_title
;
 Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based
 Ligands with NCE (E = S, Se, BH3) Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9056
_journal_page_last               9065
_journal_paper_doi               10.1021/ic3012052
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C51.4 H70 B4 Fe2 N14 O1.6'
_chemical_formula_weight         1064.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3990(17)
_cell_length_b                   22.2855(13)
_cell_length_c                   11.2692(9)
_cell_measurement_reflns_used    5147
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.46
_cell_volume                     6127.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX II area detector'
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            84902
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             2245
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0822P)^2^+23.2369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                4545
_reflns_number_total             6447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012052_si_001_1.cif
_cod_data_source_block           wag534
_cod_original_formula_sum        'C51.40 H70 B4 Fe2 N14 O1.60'
_cod_database_code               4330089