Deliberate Synthesis for Magnetostructural Study of Linear Tetranuclear Complexes BIIIMnIIMnIIBIII, MnIIIMnIIMnIIMnIII, MnIVMnIIMnIIMnIV, FeIIIMnIIMnIIFeIII, and CrIIIMnIIMnIICrIII. Influence of Terminal Ions on the Exchange Coupling
Khanra, Sumit; Weyhermüller, Thomas; Bill, Eckhard; Chaudhuri, Phalguni; Inorganic Chemistry 45 (2006) 5911–5923; doi:10.1021/ic060409a

data_4332466
_publ_section_title
;
 Deliberate Synthesis for Magnetostructural Study of Linear Tetranuclear
 Complexes BIIIMnIIMnIIBIII, MnIIIMnIIMnIIMnIII, MnIVMnIIMnIIMnIV,
 FeIIIMnIIMnIIFeIII, and CrIIIMnIIMnIICrIII. Influence of Terminal Ions on
 the Exchange Coupling
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5911
_journal_page_last               5923
_journal_paper_doi               10.1021/ic060409a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_structural
'[C45 H63 Fe2 Mn2 N12 O9]+, (Cl O4)-, MeCN, 0.5 CH2Cl2'
_chemical_formula_sum            'C47.5 H67 Cl2 Fe2 Mn2 N13 O13'
_chemical_formula_weight         1320.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.819(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4112(4)
_cell_length_b                   16.6991(6)
_cell_length_c                   25.0197(8)
_cell_measurement_temperature    100(2)
_cell_volume                     5820.8(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '944 images at 1.0 deg. \w, 90 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65527
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         17632
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+9.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_obs         0.1263
_reflns_number_observed          12682
_reflns_number_total             17765
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic060409asup1.cif
_cod_data_source_block           4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+9.4525P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+9.4525P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C47.50 H67 Cl2 Fe2 Mn2 N13 O13'
_cod_database_code               4332466