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_4510949
_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            'C38 H21 B N6 O S2'
_chemical_formula_weight         652.54
_chemical_name_common            2t-SubPc
_chemical_name_systematic
;
 frechet06
;
_space_group.centring_type       P
_space_group_IT_number           14
_space_group.IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6146(18)
_cell_length_b                   8.2310(7)
_cell_length_c                   20.4254(18)
_cell_measurement_reflns_used    4442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      2.96
_cell_volume                     2949.5(5)
_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-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'silicon monochromator'
_diffrn_radiation_source         ALS
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.61
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.464
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0627P)^2^+0.9943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                7552
_reflns_number_total             8925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am100516a_si_003.cif
_cod_data_source_block           frechet06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               4510949