Binary ionic porphyrin nanosheets: electronic and light-harvesting properties regulated by crystal structure.
Tian, Yongming; Beavers, Christine M.; Busani, Tito; Martin, Kathleen E.; Jacobsen, John L.; Mercado, Brandon Q.; Swartzentruber, Brian S.; van Swol, Frank; Medforth, Craig J.; Shelnutt, John A.; Nanoscale 4 (2012) 1695–1700; doi:10.1039/c2nr11826b

data_1515303
_publ_section_title
;
 Binary ionic porphyrin nanosheets: electronic and light-harvesting
 properties regulated by crystal structure.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              1695
_journal_page_last               1700
_journal_paper_doi               10.1039/c2nr11826b
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'C88 H89.45 N12 O28.47 S4 Sn Zn'
_chemical_formula_weight         2082.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.052(3)
_cell_angle_beta                 104.128(3)
_cell_angle_gamma                106.292(3)
_cell_formula_units_Z            3
_cell_length_a                   17.1975(9)
_cell_length_b                   22.7109(11)
_cell_length_c                   23.2400(12)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.1329
_cell_measurement_theta_min      2.3764
_cell_volume                     8353.9(8)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2010)'
_computing_data_collection       'Apex2 v2010.3 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source
'Beamline 11.3.1 at the Advanced Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78267
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2036
_refine_ls_number_reflns         23249
_refine_ls_number_restraints     1062
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1962P)^2^+14.4269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                15932
_reflns_number_total             23249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2nr11826b.txt
_cod_data_source_block           cb183test
_cod_original_cell_volume        8353.9(7)
_cod_database_code               1515303