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_7013131
_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     '[C56 H80 Mn O4 Se2], [C10 H10 Fe], MeCN'
_chemical_formula_sum            'C68 H93 Fe Mn N O4 Se2'
_chemical_formula_weight         1257.14
_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                 107.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.410(3)
_cell_length_b                   15.052(2)
_cell_length_c                   18.558(2)
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    100(2)
_cell_volume                     6513.3(15)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w, 0.3 deg./frame'
_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  0.1986
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40492
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.532
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.904
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_obs          0.0554
_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^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1450
_refine_ls_wR_factor_obs         0.1154
_reflns_number_observed          4563
_reflns_number_total             8486
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b304765m.txt
_cod_data_source_block           2
_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^)+(0.0567P)^2^+0.0000P] 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^)+(0.0567P)^2^+0.0000P] 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        6513.3(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013131