One-pot synthesis and properties of well-defined butadiynylene-BODIPY oligomers
Zhang, Wenxing; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Wang, Hua; Hao, Erhong; Jiao, Lijuan; Chem. Commun.  (2017) –; doi:10.1039/C7CC02393F

data_7120041
_publ_section_title
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 One-pot synthesis and properties of well-defined butadiynylene-BODIPY
 oligomers
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02393F
_journal_year                    2017
_chemical_formula_sum            'C25 H37 B F2 N2 Si'
_chemical_formula_weight         442.47
_chemical_name_systematic        BODIPY
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-25 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.214(2)
_cell_angle_beta                 87.950(2)
_cell_angle_gamma                87.460(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2544(13)
_cell_length_b                   14.7011(16)
_cell_length_c                   15.7192(17)
_cell_measurement_reflns_used    6655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.17
_cell_volume                     2693.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32045
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         12229
_refine_ls_number_restraints     1019
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.170
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2500P)^2^+0.3866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3155
_refine_ls_wR_factor_ref         0.4048
_reflns_number_gt                5078
_reflns_number_total             12229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc02393f2.cif
_cod_data_source_block           test_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120041