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_4306725
_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_moiety         'C50 H94 Mn6 N4 O28'
_chemical_formula_sum            'C50 H94 Mn6 N4 O28'
_chemical_formula_weight         1528.87
_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
_audit_creation_date             08-04-02
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 98.148(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3014(5)
_cell_length_b                   13.7756(6)
_cell_length_c                   19.5216(8)
_cell_measurement_reflns_used    7291
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3274.7(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    Mercury
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker APEX2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52798
_diffrn_reflns_theta_full        30.465
_diffrn_reflns_theta_max         30.465
_diffrn_reflns_theta_min         1.815
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9937
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001353
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 41.8 62.0 29.9 7.58 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1377
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1377
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6449
_reflns_number_total             9937
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0622
_oxford_refine_ls_scale          0.2994(2)
_oxford_reflns_number_all        9937
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'AFR2091_a in P2(1)/n'
_cod_data_source_file            ic8015386_si_001_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4306725