Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives toward Electron-Transfer Process in Noncovalent Complexes with C<sub>60</sub> and C<sub>70</sub> Fullerenes: Experimental and Theoretical Studies.
Rhoda, Hannah M.; Kayser, Mathew P.; Wang, Yefeng; Nazarenko, Alexander Y.; Belosludov, Rodion V.; Kiprof, Paul; Blank, David A.; Nemykin, Victor N.; Inorganic chemistry 55 (2016) 9549–9563; doi:10.1021/acs.inorgchem.6b00992

data_4348122
_publ_section_related_literature
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_publ_section_title
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 Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives
 toward Electron-Transfer Process in Noncovalent Complexes with
 C<sub>60</sub> and C<sub>70</sub> Fullerenes: Experimental and
 Theoretical Studies.
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_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9549
_journal_page_last               9563
_journal_paper_doi               10.1021/acs.inorgchem.6b00992
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C60 H36 B1 Cl1 N6 S6'
_chemical_formula_sum            'C60 H36 B Cl N6 S6'
_chemical_formula_weight         1079.65
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             15-05-01
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.6424(7)
_cell_length_b                   21.6424(7)
_cell_length_c                   19.4859(13)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    123
_cell_measurement_theta_max      65
_cell_measurement_theta_min      4
_cell_volume                     7904.3(6)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3181
_diffrn_reflns_theta_full        64.039
_diffrn_reflns_theta_max         68.127
_diffrn_reflns_theta_min         3.272
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         3181
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336.000
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.0002923
_refine_ls_shift/su_mean         0.0000298
_refine_ls_structure_factor_coef Fsqd
_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: 
 28.9 37.3 9.17 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1690
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1690
_reflns_limit_h_max              12
_reflns_limit_h_min              -25
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1696
_reflns_number_total             3181
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1218
_oxford_refine_ls_scale          0.14367(10)
_oxford_reflns_number_all        3164
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_07312014-1'
_cod_data_source_file            ic6b00992_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C60 H36 B1 Cl1 N6 S6'
_cod_database_code               4348122
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  10,X'S) H   ( 121,X'S) 
RIDE C   (  11,X'S) H   ( 131,X'S) 
RIDE C   (  12,X'S) H   ( 141,X'S) 
RIDE C   (  13,X'S) H   ( 151,X'S) 
RIDE C   (  14,X'S) H   ( 161,X'S) 
RIDE C   (   4,X'S) H   ( 171,X'S) 
RIDE C   (   5,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 221,X'S) 
RIDE C   (  19,X'S) H   ( 231,X'S) 
RIDE C   (  18,X'S) H   ( 241,X'S) 
RIDE C   (  17,X'S) H   ( 251,X'S) 
RIDE C   (  16,X'S) H   ( 261,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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