Discovery of Black Dye Crystal Structure Polymorphs: Implications for Dye Conformational Variation in Dye-Sensitized Solar Cells.
Cole, Jacqueline M.; Low, Kian Sing; Gong, Yun; ACS applied materials & interfaces 7 (2015) 27646–27653; doi:10.1021/acsami.5b07364

data_4513724
_publ_section_title
;
 Discovery of Black Dye Crystal Structure Polymorphs: Implications for Dye
 Conformational Variation in Dye-Sensitized Solar Cells.
;
_journal_issue                   50
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27646
_journal_page_last               27653
_journal_paper_doi               10.1021/acsami.5b07364
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C84 H40 N24 O24 Ru4 S12'
_chemical_formula_weight         2558.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 130.767(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   31.670(5)
_cell_length_b                   22.718(5)
_cell_length_c                   22.929(5)
_cell_measurement_reflns_used    11005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.81
_cell_measurement_theta_min      1.70
_cell_volume                     12494(4)
_computing_cell_refinement
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
        CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'SHEXLXTL-Plus (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Rigaku Saturn 724+ CCD on kappa diffractometer
;
_diffrn_measurement_method       'wide-frame \w scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'I19 Beam line, Diamond Light Source, UK'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49837
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(12)
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         19659
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                15488
_reflns_number_total             19659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am5b07364_si_003.cif
_cod_data_source_block           squeezedccjmcrevlinkagemodel
_cod_depositor_comments
'Adding full bibliography for 4513723--4513724.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4513724