Formation of μ(2)-hydroxo-bonded (MgPc)(2)OH(-) assemblies and (C(60)(-))(2) dimers in ionic fullerene {(MgPc)(2)OH(-)}(2)·(C(60)(-))(2)·(cation(+))(4) complexes.
Konarev, Dmitri V.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9170–9175; doi:10.1039/c2dt30701d

data_7019824
_publ_section_title
;
 Formation of \m(2)-hydroxo-bonded (MgPc)(2)OH(-) assemblies and
 (C(60)(-))(2) dimers in ionic fullerene
 {(MgPc)(2)OH(-)}(2)&#x00B7;(C(60)(-))(2)&#x00B7;(cation(+))(4) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9170
_journal_page_last               9175
_journal_paper_doi               10.1039/c2dt30701d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C120, 2(C64 H33 Mg2 N16 O), 4(C7 H19 N2), 4(C7 H5 N)'
_chemical_formula_sum            'C304 H162 Mg4 N44 O2'
_chemical_formula_weight         4560.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
Tue Oct 19 12:10:14 2011
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.5900(10)
_cell_length_b                   19.8920(10)
_cell_length_c                   29.9544(7)
_cell_measurement_reflns_used    42104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8166
_cell_measurement_theta_min      1.6230
_cell_volume                     22398.1(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            202774
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2294
_refine_ls_number_reflns         26461
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0885P)^2^+13.2893P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                19477
_reflns_number_total             26461
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30701d.txt
_cod_data_source_block           C60_MgPc_PMDAE_100K
_cod_database_code               7019824