Monoanionic {Mn(NO)}5 and Dianionic {Mn(NO)}6 Thiolatonitrosylmanganese Complexes: [(NO)Mn(L)2]- and [(NO)Mn(L)2]2- (LH2= 1,2-Benzenedithiol and Toluene-3,4-dithiol)
Chia-Huei Lin; Chien-Ge Chen; Ming-Li Tsai; Gene-Hsiang Lee; Wen-Feng Liaw; Inorganic Chemistry 47 (2008) 11435–11443; doi:10.1021/ic801553s

data_4306737
_publ_section_title
;
Monoanionic {Mn(NO)}5 and Dianionic {Mn(NO)}6 Thiolatonitrosylmanganese
Complexes: [(NO)Mn(L)2]- and [(NO)Mn(L)2]2- (LH2= 1,2-Benzenedithiol and
Toluene-3,4-dithiol)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11435
_journal_page_last               11443
_journal_paper_doi               10.1021/ic801553s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C98 H86 Mn N5 O0.5 P4 S6'
_chemical_formula_weight         1712.90
_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                103.7033(7)
_cell_angle_beta                 96.1124(7)
_cell_angle_gamma                110.0055(7)
_cell_formula_units_Z            2
_cell_length_a                   13.9640(2)
_cell_length_b                   14.4032(2)
_cell_length_c                   24.4223(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.56
_cell_volume                     4388.57(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61758
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.0106(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         20087
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+22.7495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2739
_reflns_number_gt                13827
_reflns_number_total             20087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801553s_si_006.cif
_cod_data_source_block           ic10231
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4388.57(10)
_cod_original_formula_sum        'C98 H86 Mn N5 O0.50 P4 S6'
_cod_database_code               4306737