Electronic Structure of the [Tris(dithiolene)chromium]z (z= 0, 1-, 2-, 3-) Electron Transfer Series and Their Manganese(IV) Analogues. An X-ray Absorption Spectroscopic and Density Functional Theoretical Study
Priyabrata Banerjee; Stephen Sproules; Thomas Weyhermüller; Serena DeBeer George; Karl Wieghardt; Inorganic Chemistry 48 (2009) 5829–5847; doi:10.1021/ic900154v

data_4302449
_publ_section_title
;
Electronic Structure of the [Tris(dithiolene)chromium]z (z= 0, 1-, 2-,
3-) Electron Transfer Series and Their Manganese(IV) Analogues. An X-ray
Absorption Spectroscopic and Density Functional Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5829
_journal_page_last               5847
_journal_paper_doi               10.1021/ic900154v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2 (C8 H20 N), (C18 H6 Cl6 Mn S6)'
_chemical_formula_sum            'C34 H46 Cl6 Mn N2 S6'
_chemical_formula_weight         942.73
_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                106.063(6)
_cell_angle_beta                 92.213(6)
_cell_angle_gamma                107.845(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9062(8)
_cell_length_b                   12.2670(9)
_cell_length_c                   16.8812(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2047.0(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS 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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'624 images at 1.0 deg. stepwise rotation in omega and phi, 20 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 40 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22237
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+6.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                5184
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900154v_si_002_2.cif
_cod_data_source_block           6
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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_cell_volume        2047.0(2)
_cod_database_code               4302449