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_4332465
_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_moiety
'[C45 H63 Mn4 N12 O9]3+, 3 (Cl O4)-, 1.5 H2O, 0.5 MeCN'
_chemical_formula_sum            'C46 H67.5 Cl3 Mn4 N12.5 O22.5'
_chemical_formula_weight         1481.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.44(1)
_cell_angle_beta                 108.57(1)
_cell_angle_gamma                105.65(1)
_cell_formula_units_Z            4
_cell_length_a                   17.0260(4)
_cell_length_b                   18.2672(4)
_cell_length_c                   23.5979(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6366.2(9)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '932 images at 1.0 deg. in \w, 75 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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114428
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.036
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         29183
_refine_ls_number_restraints     906
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+34.9058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                21143
_reflns_number_total             29183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060409asup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' 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^)+(0.0975P)^2^+34.9058P] 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^)+(0.0975P)^2^+34.9058P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6366.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46 H67.50 Cl3 Mn4 N12.50 O22.50'
_cod_database_code               4332465