High-Nuclearity Manganese and Iron Complexes with the Anionic Ligand Methyl Salicylimidate
Godbole, Meenal D.; Roubeau, Olivier; Mills, Allison M.; Kooijman, Huub; Spek, Anthony L.; Bouwman, Elisabeth; Inorganic Chemistry 45 (2006) 6713–6722; doi:10.1021/ic0605322

data_4332570
_publ_section_title
;
 High-Nuclearity Manganese and Iron Complexes with the Anionic Ligand
 Methyl Salicylimidate
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6713
_journal_page_last               6722
_journal_paper_doi               10.1021/ic0605322
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C48 H76 Mn8 N4 O28'
_chemical_formula_sum            'C48 H76 Mn8 N4 O28'
_chemical_formula_weight         1596.65
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 115.621(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.753(3)
_cell_length_b                   27.559(6)
_cell_length_c                   25.860(8)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    150
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      2.0
_cell_volume                     6267(3)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2061
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            94198
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0225P)^2^+48.23P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                5644
_reflns_number_total             11344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0605322sup1.cif
_cod_data_source_block           4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332570