Multiple linker half-squarylium dyes for dye-sensitized solar cells; are two linkers better than one?
Connell, Arthur; Holliman, Peter J.; Jones, Eurig W.; Furnell, Leo; Kershaw, Christopher; Davies, Matthew L.; Gwenin, Christopher D.; Pitak, Mateusz B.; Coles, Simon J.; Cooke, Graeme; Journal of Materials Chemistry A 3 (2015) 2883–; doi:10.1039/C4TA06896C

data_7235852
_publ_section_title
;
 Multiple linker half-squarylium dyes for dye-sensitized solar cells; are
 two linkers better than one?
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2883
_journal_paper_doi               10.1039/C4TA06896C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C31 H36 N3 O4, C6 H16 N'
_chemical_formula_sum            'C37 H52 N4 O4'
_chemical_formula_weight         616.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2014-10-22 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.290(7)
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_cell_formula_units_Z            2
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_cell_measurement_reflns_used    23518
_cell_measurement_temperature    100(2)
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_cell_volume                     1789.2(2)
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'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
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'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
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'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
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'WinGX, ver.2013.3 (L.J. Farrugia, J.App.Cryst.(2012),45,849-854)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SUPERFLIP (Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       fagment
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.350
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5922
_reflns_number_total             8194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ta06896c2.cif
_cod_data_source_block           8polymorph1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235852
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-4
_shelx_res_checksum              70918
_shelx_hkl_checksum              29604