Manganese complexes of mixed O, X, O-donor ligands (X = S or Se): synthesis, characterization and catalytic reactivity
Tapan Kanti Paine; Thomas Weyhermüller; Eberhard Bothe; Karl Wieghardt; Phalguni Chaudhuri; Dalton Trans.  (2003) 3136–3144; doi:10.1039/b304765m

data_7013130
_publ_section_title
;
 Manganese complexes of mixed O, X, O-donor ligands (X = S or Se):
 synthesis, characterization and catalytic reactivity
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3136
_journal_page_last               3144
_journal_paper_doi               10.1039/b304765m
_journal_year                    2003
_chemical_formula_structural     '[C60 H94 Mn2 O8 Se2], 0.5 MeOH, 0.5 H2O'
_chemical_formula_sum            'C60.5 H97 Mn2 O9 Se2'
_chemical_formula_weight         1236.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 102.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.798(2)
_cell_length_b                   11.2908(12)
_cell_length_c                   18.644(2)
_cell_measurement_reflns_used    19414
_cell_measurement_temperature    100(2)
_cell_volume                     3243.6(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '362 images a 1 deg. in \w and 360 sec.'
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19414
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_obs          0.0740
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+14.9773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2044
_refine_ls_wR_factor_obs         0.1737
_reflns_number_observed          2895
_reflns_number_total             4239
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b304765m.txt
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+14.9773P] 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^)+(0.0842P)^2^+14.9773P] 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        3243.6(6)
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C60.50 H97 Mn2 O9 Se2'
_cod_database_code               7013130