A new oxime ligand in manganese chemistry: a [Mn(8)] and a [Mn(6)] cage from the use of 2-dihydroxy-2-phenylacetamidine.
Flamourakis, Andreas G.; Tzimopoulos, Demetrios; Siczek, Milosz; Lis, Tadeusz; O'Brien, James R; Akrivos, Pericles D.; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11371–11373; doi:10.1039/c1dt11455g

data_7017114
_publ_section_title
;
 A new oxime ligand in manganese chemistry: a [Mn(8)] and a [Mn(6)] cage
 from the use of 2-dihydroxy-2-phenylacetamidine.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11371
_journal_page_last               11373
_journal_paper_doi               10.1039/c1dt11455g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C66.37 H75.75 Mn8 N16 O22.5, 5.25(C H4 O), 9.45(H2 O)'
_chemical_formula_sum            'C71.62 H115.65 Mn8 N16 O38.2'
_chemical_formula_weight         2251.67
_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_method           SHELXL-97
_cell_angle_alpha                78.12(4)
_cell_angle_beta                 65.89(4)
_cell_angle_gamma                75.79(3)
_cell_formula_units_Z            2
_cell_length_a                   16.608(5)
_cell_length_b                   17.907(5)
_cell_length_c                   19.811(6)
_cell_measurement_reflns_used    12488
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     5176(3)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.918
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1589
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
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    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2326
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.100
_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     1284
_refine_ls_number_reflns         27840
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                13808
_reflns_number_total             27840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11455g.txt
_cod_data_source_block           lm142a
_cod_original_formula_sum        'C71.62 H115.65 Mn8 N16 O38.20'
_cod_database_code               7017114