Unusual oxidation state distributions observed for two mixed-valence heptanuclear manganese disc-like clusters.
Langley, Stuart K.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9789–9796; doi:10.1039/c2dt30786c

data_7019867
_publ_section_title
;
 Unusual oxidation state distributions observed for two mixed-valence
 heptanuclear manganese disc-like clusters.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9789
_journal_page_last               9796
_journal_paper_doi               10.1039/c2dt30786c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C65 H109.5 Cl3 F3 Mn7 N7.5 O25'
_chemical_formula_weight         1944.00
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.096(2)
_cell_angle_beta                 91.689(2)
_cell_angle_gamma                112.636(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7426(5)
_cell_length_b                   17.0063(6)
_cell_length_c                   21.7683(11)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.35
_cell_volume                     4366.2(3)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64104
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2002
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         19528
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1598P)^2^+3.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2696
_reflns_number_gt                11817
_reflns_number_total             19528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30786c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C65 H109.50 Cl3 F3 Mn7 N7.50 O25'
_cod_database_code               7019867