Axial Thiophene−Boron(subphthalocyanine) Dyads and Their Application in Organic Photovoltaics
Mauldin, Clayton E.; Piliego, Claudia; Poulsen, Daniel; Unruh, David A.; Woo, Claire; Ma, Biwu; Mynar, Justin L.; Fréchet, Jean M. J.; ACS Applied Materials & Interfaces 2 (2010) 2833–; doi:10.1021/am100516a

data_4510950
_publ_section_title
;
 Axial Thiophene&#x2212;Boron(subphthalocyanine) Dyads and Their
 Application in Organic Photovoltaics
;
_journal_issue                   10
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_page_first              2833
_journal_paper_doi               10.1021/am100516a
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C46 H25 B N6 O S4'
_chemical_formula_weight         816.77
_chemical_name_common            4T-SubPc
_chemical_name_systematic
;
 frechet07
;
_space_group.centring_type       P
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                70.5320(10)
_cell_angle_beta                 81.6310(10)
_cell_angle_gamma                74.2410(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9792(3)
_cell_length_b                   11.0799(3)
_cell_length_c                   16.4213(4)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      2.86
_cell_volume                     1809.29(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirrors'
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
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_exptl_absorpt_coefficient_mu    2.809
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+1.5207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
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_reflns_number_gt                5877
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am100516a_si_004.cif
_cod_data_source_block           frechet07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510950