Self-Optimizing Charge-Transfer Energy Phenomena in Metallosupramolecular Complexes by Dynamic Constitutional Self-Sorting
Legrand, Yves-Marie; van der Lee, Arie; Barboiu, Mihail; Inorganic Chemistry 46 (2007) 9540–9547; doi:10.1021/ic701122a

data_4333431
_publ_section_title
;
 Self-Optimizing Charge-Transfer Energy Phenomena in Metallosupramolecular
 Complexes by Dynamic Constitutional Self-Sorting
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9540
_journal_page_last               9547
_journal_paper_doi               10.1021/ic701122a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C60 H44 F6 N8 O6 S2 Zn1'
_chemical_formula_sum            'C60 H44 F6 N8 O6 S2 Zn'
_chemical_formula_weight         1216.56
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 95.178(7)
_cell_angle_gamma                113.363(7)
_cell_formula_units_Z            2
_cell_length_a                   14.2348(12)
_cell_length_b                   14.6217(11)
_cell_length_c                   15.3715(13)
_cell_measurement_reflns_used    17030
_cell_measurement_temperature    175
_cell_measurement_theta_max      32.3982
_cell_measurement_theta_min      2.7230
_cell_volume                     2734.8(5)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
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_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 8.4205
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_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
  1 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000    0.0000    0.0000    0.0000 115

  2 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000   90.0000    0.0000    0.0000 115

  3 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  180.0000    0.0000    0.0000 115

  4 omega  -54.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  270.0000    0.0000    0.0000 115

  5 omega -111.00   10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -80.0000  100.0000    0.0000    0.0000 121

  6 omega -116.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -10.0000  180.0000    0.0000    0.0000 187

  7 omega -110.00   12.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -25.0000  -80.0000    0.0000    0.0000    0.0000 122

;
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_diffrn_orient_matrix_UB_22      0.0548630417
_diffrn_orient_matrix_UB_23      0.0117772911
_diffrn_orient_matrix_UB_31      0.0335076499
_diffrn_orient_matrix_UB_32      -0.0025383184
_diffrn_orient_matrix_UB_33      0.0353187464
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.477
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
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_refine_ls_shift/su_max          0.001215
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 26.9 -40.3 29.5 -11.9 4.41
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_oxford_refine_ls_scale          1.6979(14)
_oxford_structure_analysis_title CRYSTALS_cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H44 F6 N8 O6 S2 Zn1'
_cod_database_code               4333431