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_7017113
_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         'C56 H70 Mn6 N12 O22, 10(C H4 O)'
_chemical_formula_sum            'C66 H110 Mn6 N12 O32'
_chemical_formula_weight         1913.30
_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                95.80(5)
_cell_angle_beta                 105.73(5)
_cell_angle_gamma                99.28(5)
_cell_formula_units_Z            1
_cell_length_a                   11.514(3)
_cell_length_b                   11.767(4)
_cell_length_c                   17.730(6)
_cell_measurement_reflns_used    11577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.5
_cell_volume                     2255.3(15)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.959
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25491
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.776
_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            red-brown
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         11459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                5759
_reflns_number_total             11459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11455g.txt
_cod_data_source_block           af78a
_cod_database_code               7017113