Electronic tuning of thiazolyl-capped π-conjugated compounds via a coordination/cyclization protocol with B(C6F5)3.
Job, Andre; Wakamiya, Atsushi; Kehr, Gerald; Erker, Gerhard; Yamaguchi, Shigehiro; Organic letters 12 (2010) 5470–5473; doi:10.1021/ol102282x

data_1503300
_publ_section_title
;
 Electronic tuning of thiazolyl-capped \p-conjugated compounds via a
 coordination/cyclization protocol with B(C6F5)3.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5470
_journal_page_last               5473
_journal_paper_doi               10.1021/ol102282x
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C50 H6 B2 F28 N2 S4'
_chemical_formula_weight         1316.43
_chemical_name_systematic
5,5'-Bis{2-{2-[bis(perfluorophenyl)boryl]-3,4,5,6-tetrafluorophenyl}thiazol-5-yl}-2,2'-bithiophene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 106.74(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.92(6)
_cell_length_b                   7.65(2)
_cell_length_c                   31.32(9)
_cell_measurement_reflns_used    1813
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      3.2646
_cell_volume                     4800(2)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16170
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1041
_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/[?^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2903
_refine_ls_wR_factor_ref         0.3190
_reflns_number_gt                2974
_reflns_number_total             3933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol102282x_si_002.cif
_cod_data_source_block           compd3b
_cod_depositor_comments
;
 Replacing the "?" symbol with the "'" symbol in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4804(24)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1503300