Hexametallic manganese clusters with bulky derivatised salicylaldoximes.
Kotzabasaki, Vasiliki; Inglis, Ross; Siczek, Milosz; Lis, Tadeusz; Brechin, Euan K.; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1693–1699; doi:10.1039/c0dt01273d

data_7014919
_publ_section_title
;
 Hexametallic manganese clusters with bulky derivatised
 salicylaldoximes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1699
_journal_paper_doi               10.1039/c0dt01273d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C88 H70 Mn6 N8 O18, 5.274(C2 H3 N)'
_chemical_formula_sum            'C98.55 H85.82 Mn6 N13.27 O18'
_chemical_formula_weight         2073.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.07(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.608(6)
_cell_length_b                   19.100(9)
_cell_length_c                   16.182(4)
_cell_measurement_reflns_used    10933
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      4.72
_cell_volume                     4699(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.(2010)'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.(2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.1646
_diffrn_reflns_av_sigmaI/netI    0.3176
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.652
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.652
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0484
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                3645
_reflns_number_total             10218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01273D.TXT
_cod_data_source_block           bk171ap
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7014919