Dipicolinic acid: a strong anchoring group with tunable redox and spectral behavior for stable dye-sensitized solar cells
Erik Gabrielsson; Haining Tian; Susanna K. Eriksson; Jiajia Gao; Hong Chen; Fusheng Li; Johan Oscarsson; Junliang Sun; Hakan Rensmo; Lars Kloo; Anders Hagfeldt; Licheng Sun; Chem.Commun. 51 (2015) 3858–; doi:10.1039/C4cc06432A

data_7116571
_publ_section_title
;
 Dipicolinic acid: a strong anchoring group with tunable redox and
 spectral behavior for stable dye-sensitized solar cells
;
_journal_name_full               Chem.Commun.
_journal_page_first              3858
_journal_paper_doi               10.1039/C4cc06432A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C67 H74 N2 O8 S2'
_chemical_formula_weight         1099.40
_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                71.988(8)
_cell_angle_beta                 60.740(13)
_cell_angle_gamma                87.419(8)
_cell_formula_units_Z            2
_cell_length_a                   15.302(2)
_cell_length_b                   15.3895(11)
_cell_length_c                   15.4431(19)
_cell_measurement_reflns_used    15820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9796
_cell_measurement_theta_min      1.5224
_cell_volume                     2992.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;dtrek-CrysAlisPro-abstract goniometer 
imported rigaku-d*trek images
;
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45092
_diffrn_reflns_theta_full        24.21
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+1.2468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                9419
_reflns_number_total             10484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06432a2_3.cif
_cod_data_source_block           c1
_cod_original_cell_volume        2992.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116571
_cell_oxdiff_length_a            15.302(2)
_cell_oxdiff_length_b            15.3895(11)
_cell_oxdiff_length_c            15.4431(19)
_cell_oxdiff_angle_alpha         71.988(8)
_cell_oxdiff_angle_beta          60.740(13)
_cell_oxdiff_angle_gamma         87.419(8)
_cell_oxdiff_volume              2992.4(5)
_cod_duplicate_entry 7116570