Synthesis and optoelectronic properties of janus-dendrimer-type multivalent donor-acceptor systems.
Dengiz, Cagatay; Breiten, Benjamin; Gisselbrecht, Jean-Paul; Boudon, Corinne; Trapp, Nils; Schweizer, W. Bernd; Diederich, François; The Journal of organic chemistry 80 (2015) 882–896; doi:10.1021/jo502367h

data_4030390
_publ_section_title
;
 Synthesis and optoelectronic properties of janus-dendrimer-type
 multivalent donor-acceptor systems.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              882
_journal_page_last               896
_journal_paper_doi               10.1021/jo502367h
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C28 H24 I3 N3'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5414(12)
_cell_length_b                   6.3924(3)
_cell_length_c                   31.3881(14)
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.35
_cell_volume                     5407.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.9335
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.924
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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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                5173
_reflns_number_total             7257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502367h_si_003.cif
_cod_data_source_block           mo_d241110_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030390--4030392.cif.
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4030390