β-Strand Inspired Bifacial π-Conjugated Polymers
Chaudhuri, Saikat; Mohanan, Manikandan; Willems, Andreas V.; Bertke, Jeffery A.; Gavvalapalli , Nagarjuna; Chemical Science  (2019) –; doi:10.1039/C9SC01724K

data_1550997
_publ_section_title
;
 \b-Strand Inspired Bifacial \p-Conjugated Polymers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01724K
_journal_year                    2019
_chemical_formula_moiety         'C34 H42 S4'
_chemical_formula_sum            'C34 H42 S4'
_chemical_formula_weight         578.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-14 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.439(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3616(17)
_cell_length_b                   9.0556(7)
_cell_length_c                   15.3872(12)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.44
_cell_volume                     2967.6(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, TWINABS V2012/1 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6620
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.745490
_exptl_absorpt_correction_T_min  0.635101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0968P)^2^+4.3896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6254
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01724k2.cif
_cod_data_source_block           cyclohexyl_dimer
_cod_database_code               1550997
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              73755