Through-Space or Through-Bond? The Important Role of Cofaciality in Orbital Reordering and Its Implications for Hole (De)stabilization in Polychromophoric Assemblies
Ivanov, Maxim V.; Wadumethrige, Shriya H.; Wang, Denan; Rathore, Rajendra; The Journal of Physical Chemistry C 121 (2017) 15639–; doi:10.1021/acs.jpcc.7b05804

data_1546538
_publ_section_title
;
 Through-Space or Through-Bond? The Important Role of Cofaciality in
 Orbital Reordering and Its Implications for Hole (De)stabilization in
 Polychromophoric Assemblies
;
_journal_issue                   29
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15639
_journal_paper_doi               10.1021/acs.jpcc.7b05804
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C22 H28 O4'
_chemical_formula_sum            'C22 H28 O4'
_chemical_formula_weight         356.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-22
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.233(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.9533(18)
_cell_length_b                   12.1295(5)
_cell_length_c                   24.9285(15)
_cell_measurement_reflns_used    13281
_cell_measurement_temperature    100.10(14)
_cell_measurement_theta_max      29.5381
_cell_measurement_theta_min      3.4681
_cell_volume                     8044.7(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.10(14)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
  1 omega   16.00   70.00   1.0000   29.4700
omega____ theta____ kappa____ phi______ frames
    -       11.6800   77.0000 -180.0000 54

  2 omega  -32.00   88.00   1.0000   29.4700
omega____ theta____ kappa____ phi______ frames
    -       11.6800   19.0000 -180.0000 120

  3 omega  -91.00  -65.00   1.0000   29.4700
omega____ theta____ kappa____ phi______ frames
    -      -11.8363 -178.0000 -180.0000 26

  4 omega  -64.00   38.00   1.0000   29.4700
omega____ theta____ kappa____ phi______ frames
    -       11.6800  -37.0000  150.0000 102

  5 omega  -64.00   43.00   1.0000   29.4700
omega____ theta____ kappa____ phi______ frames
    -       11.6800  -67.0000   63.0000 107

  6 omega  -20.00   14.00   1.0000   29.4700
omega____ theta____ kappa____ phi______ frames
    -      -11.8363  -99.0000  -90.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0133815000
_diffrn_orient_matrix_UB_12      0.0103367000
_diffrn_orient_matrix_UB_13      -0.0302139000
_diffrn_orient_matrix_UB_21      -0.0154383000
_diffrn_orient_matrix_UB_22      0.0385231000
_diffrn_orient_matrix_UB_23      0.0066049000
_diffrn_orient_matrix_UB_31      0.0171437000
_diffrn_orient_matrix_UB_32      0.0427642000
_diffrn_orient_matrix_UB_33      0.0013700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46783
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         3.48
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+7.4918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                7896
_reflns_number_total             10208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp7b05804_si_003.cif
_cod_data_source_block           raj22j
_cod_depositor_comments          'Adding full bibliography for 1546538.cif.'
_cod_original_cell_volume        8044.7(8)
_cod_database_code               1546538
_chemical_oxdiff_formula         'C22 H28 O4'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32