Dithieno[2,3-d;2′,3′-d]benzo[2,1-b;3,4-b‘]dithiophene: a novel building-block for a planar copolymer
Keerthi, Ashok; An, Cunbin; Li, Mengmeng; Marszalek, Tomasz; Ricciardulli, Antonio Gaetano; Radha, Boya; Alsewailem, Fares D.; Müllen, Klaus; Baumgarten, Martin; Polym. Chem. 7 (2016) 1545–; doi:10.1039/C6PY00023A

data_1542329
_publ_section_title
;
 Dithieno[2,3-d;2&#x2032;,3&#x2032;-d]benzo[2,1-b;3,4-b&#x2018;]dithiophene:
 a novel building-block for a planar copolymer
;
_journal_issue                   8
_journal_name_full               'Polym. Chem.'
_journal_page_first              1545
_journal_paper_doi               10.1039/C6PY00023A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C38 H52 Br2 S4'
_chemical_formula_sum            'C38 H52 Br2 S4'
_chemical_formula_weight         796.85
_chemical_name_common
'Dibromo Dithieno[2,3-d;2?,3?-d]benzo[2,1-b:3,4-b']dithiophene '
_chemical_name_systematic        Br2-DTmBDT
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.073(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.597(2)
_cell_length_b                   8.0328(6)
_cell_length_c                   20.9789(19)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.3
_cell_volume                     3770.3(6)
_computing_cell_refinement       'APEX II suite'
_computing_data_collection       'APEX II suite'
_computing_data_reduction        'APEX II suite'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART APEX II'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         1.820
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6215
_reflns_number_total             8976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6py00023a2.cif
_cod_data_source_block           br4t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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 1542329.cif.
;
_cod_database_code               1542329
_shelx_estimated_absorpt_t_min   0.327
_shelx_estimated_absorpt_t_max   0.813