Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.
Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.; The journal of physical chemistry. C, Nanomaterials and interfaces 118 (2014) 21834–21845; doi:10.1021/jp506855t

data_1517739
_publ_section_title
;
 Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems:
 Zinc Dipyrrins.
;
_journal_issue                   38
_journal_name_full
'The journal of physical chemistry. C, Nanomaterials and interfaces'
_journal_page_first              21834
_journal_page_last               21845
_journal_paper_doi               10.1021/jp506855t
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C52 H66 N4 Zn'
_chemical_formula_weight         812.46
_chemical_name_common            ZIPYMe2Et
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.3010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1571(8)
_cell_length_b                   12.7265(7)
_cell_length_c                   25.3289(14)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.5275
_cell_measurement_theta_min      2.2999
_cell_volume                     4563.5(4)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.12.2.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            107913
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         13814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0542P)^2^+2.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                10455
_reflns_number_total             13814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp506855t_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1517738--1517741.cif.'
_cod_database_code               1517739