Synthesis of fluorinated diphenyl-diketopyrrolopyrrole derivatives as new building blocks for conjugated copolymers
Jiang, Bin; Du, Chen Chen; Li, Min Jie; Gao, Ke; Kou, Li; Chen, Ming; Liu, Feng; Russell, Thomas P.; Wang, Hongyu; Polym. Chem. 7 (2016) 3311–; doi:10.1039/C6PY00346J

data_1543120
_publ_section_title
;
 Synthesis of fluorinated diphenyl-diketopyrrolopyrrole derivatives as new
 building blocks for conjugated copolymers
;
_journal_issue                   19
_journal_name_full               'Polym. Chem.'
_journal_page_first              3311
_journal_paper_doi               10.1039/C6PY00346J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C26 H25 Br2 F N2 O2'
_chemical_formula_weight         576.30
_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
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 131.715(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.25(4)
_cell_length_b                   18.52(3)
_cell_length_c                   15.75(5)
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.35
_cell_volume                     5062(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12751
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.0852
_exptl_absorpt_correction_T_min  0.0478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          2.40
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          1.50
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1228P)^2^+23.3661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                2515
_reflns_number_total             4470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6py00346j2.cif
_cod_data_source_block           140708a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543120--1543123.cif.
;
_cod_original_cell_volume        5062(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1543120