Bandgap Engineering in π-Extended Pyrroles. A Modular Approach to Electron-Deficient Chromophores with Multi-Redox Activity.
Zhylitskaya, Halina; Cybińska, Joanna; Chmielewski, Piotr; Lis, Tadeusz; Stępień, Marcin; Journal of the American Chemical Society 138 (2016) 11390–11398; doi:10.1021/jacs.6b07826

data_4130899
_publ_section_title
;
 Bandgap Engineering in \p-Extended Pyrroles. A Modular Approach to
 Electron-Deficient Chromophores with Multi-Redox Activity.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11390
_journal_page_last               11398
_journal_paper_doi               10.1021/jacs.6b07826
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'(C140 H104 N8 O8 Zn), 5.5(C6 H14), 2.25(C H2 Cl2),'
_chemical_formula_sum            'C176.75 H189 Cl4.5 N8 O8 Zn'
_chemical_formula_weight         2778.24
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.19(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.190(10)
_cell_length_b                   28.114(9)
_cell_length_c                   42.68(3)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.8
_cell_volume                     34236(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur R with RUBY CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.2830
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            61986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.780
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       plate
_exptl_crystal_F_000             11808
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         31844
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.3707
_refine_ls_R_factor_gt           0.1670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3408
_refine_ls_wR_factor_ref         0.4336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8606
_reflns_number_total             31844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07826_si_006.cif
_cod_data_source_block           HZ145ZNA
_cod_original_cell_volume        34236(30)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C176.75 H189 Cl4.50 N8 O8 Zn'
_cod_database_code               4130899
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-2
_shelx_res_checksum              86192
_shelx_hkl_checksum              65033