Bis-Tris Propane as a New Polydentate Linker in the Synthesis of Iron(III) and Manganese(II/III) Complexes
Alan Ferguson; Amiera Darwish; Kristoffer Graham; Marc Schmidtmann; Andrew Parkin; Mark Murrie; Inorganic Chemistry 47 (2008) 9742–9744; doi:10.1021/ic8015386

data_4306724
_publ_contact_author_address
;     Department of Chemistry
      University of Glasgow
      Glasgow G12 8QQ
      UK
;
_publ_contact_author_email       M.Murrie@chem.gla.ac.uk
_publ_contact_author_fax         44(141)3304888
_publ_contact_author_name        'Mark Murrie'
_publ_contact_author_phone       44(141)3304486
_publ_section_title
;
Bis-Tris Propane as a New Polydentate Linker in the Synthesis of Iron(III)
and Manganese(II/III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9742
_journal_page_last               9744
_journal_paper_doi               10.1021/ic8015386
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C68 H117 Fe10 N13 O46'
_chemical_formula_weight         2411.25
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.18(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.812(9)
_cell_length_b                   18.283(8)
_cell_length_c                   19.946(8)
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.68
_cell_measurement_theta_min      2.45
_cell_volume                     5037(4)
_computing_cell_refinement       'Bruker AXS SAINT V7.53A'
_computing_data_collection       'Bruker AXS X8 Apex2'
_computing_data_reduction        'Bruker AXS SAINT V7.53A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27906
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         14466
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0400P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                10867
_reflns_number_total             14466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8015386_si_001_1.cif
_cod_data_source_block           ad79
_cod_database_code               4306724