Rare tetranuclear mixed-valent [MnII2MnIV2] clusters as building blocks for extended networks
Karotsis, Georgios; Jones, Leigh F.; Papaefstathiou, Giannis S.; Collins, Anna; Parsons, Simon; Nguyen, Tuyen D.; Evangelisti, Marco; Brechin, Euan K.; Dalton Transactions  (2008) 4917–4925; doi:10.1039/b804897e

data_7004254
_publ_section_title
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 Rare tetranuclear mixed-valent [MnII2MnIV2] clusters as building
 blocks for extended networks
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4917
_journal_page_last               4925
_journal_paper_doi               10.1039/b804897e
_journal_year                    2008
_chemical_compound_source        'G. Karotsis'
_chemical_formula_moiety         '[Mn4 O2 Br2 (C6H14N2O2)2 (EtOH)6] 2[Br]'
_chemical_formula_sum            'C24 H64 Br4 Mn4 N4 O12'
_chemical_formula_weight         1140.12
_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
_audit_creation_date             07-05-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 99.485(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6721(3)
_cell_length_b                   9.1130(2)
_cell_length_c                   17.2367(4)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2118.23(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25247
_diffrn_reflns_theta_full        27.178
_diffrn_reflns_theta_max         28.913
_diffrn_reflns_theta_min         1.510
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.991
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_recrystallization_method
;
Et2O diffusion in EtOH solution
;
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7442
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000731
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0699
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0699
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3655
_reflns_number_total             5196
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.30779(19)
_cod_data_source_file            b804897e.txt
_cod_data_source_block           EB7053
_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 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7004254