Octanuclear manganese(ii,iii) clusters stabilized with diamino-alcoxo ligands
Escuer, Albert; Vicente, Ramon; Fallah, M. Salah El; Sañudo, E. Carolina; Teat, Simon J.; de Biani, Fabrizia Fabrizi; Zanello, Piero; Dalton Transactions  (2009) 9924–9928; doi:10.1039/b909371k

data_7002807
_publ_section_title
;
 Octanuclear manganese(ii,iii) clusters stabilized with diamino-alcoxo
 ligands
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9924
_journal_page_last               9928
_journal_paper_doi               10.1039/b909371k
_journal_year                    2009
_chemical_formula_moiety         'C98 H94 Mn8 N4 O32'
_chemical_formula_sum            'C98 H94 Mn8 N4 O32'
_chemical_formula_weight         2279.29
_chemical_name_common            '(Mn8O4(PhCO2)12(C7H17N2O)2) 2CH2CL2 1/2MeOH'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   36.159(3)
_cell_length_b                   36.159(3)
_cell_length_c                   24.384(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0173
_cell_measurement_theta_min      2.4776
_cell_volume                     27610(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1800
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53077
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.91944
_exptl_absorpt_correction_T_min  0.85339
_exptl_absorpt_correction_type   'numerical analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10494
_exptl_crystal_size_max          0.17127
_exptl_crystal_size_mid          0.17127
_exptl_crystal_size_min          0.06098
_platon_squeeze_details
;
;
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                5299
_reflns_number_total             8841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909371k.txt
_cod_data_source_block           orepw246r3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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        27611(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7002807