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_7004259
_publ_section_related_literature
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?
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_publ_section_title
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 Rare tetranuclear mixed-valent [MnII2MnIV2] clusters as building
 blocks for extended networks
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_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        'Giorgos Karotsis, GK510'
_chemical_formula_moiety
'C36 H54 Mn4 N10 O8, 2(Cl O4), (C2 H3 N), (H2 O)'
_chemical_formula_sum            'C36 H54 Cl4 Mn4 N10 O24'
_chemical_formula_weight         1431.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-12-04
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                63.722(2)
_cell_angle_beta                 73.229(2)
_cell_angle_gamma                78.714(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8751(3)
_cell_length_b                   13.9986(4)
_cell_length_c                   14.1558(4)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    150
_cell_measurement_theta_max      61
_cell_measurement_theta_min      5
_cell_volume                     1674.73(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_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       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21077
_diffrn_reflns_theta_full        27.776
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.161
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_recrystallization_method
;
Diffusion of Et~2~O into MeCN solution.
;
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000318
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 2.69P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1755
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1755
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6997
_reflns_number_total             9231
_reflns_threshold_expression     I>2.0\s(I)
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb7208 in P-1'
_cod_data_source_file            b804897e.txt
_cod_data_source_block           EB7208
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 '
_cod_database_code               7004259