Enhancing Polymer Photovoltaic Performance via Optimized Intramolecular Ester-Based Noncovalent Sulfur···Oxygen Interactions
Chen, Jianhua; Liao, Qiaogan; Wang, Gang; Yan, Zhenglong; Wang, Hang; Wang, Yulun; Zhang, Xianhe; Tang, Yumin; Facchetti, Antonio; Marks, Tobin J.; Guo, Xugang; Macromolecules 51 (2018) 3874–; doi:10.1021/acs.macromol.8b00161

data_1552815
_publ_section_title
;
 Enhancing Polymer Photovoltaic Performance via Optimized Intramolecular
 Ester-Based Noncovalent Sulfur&#x00B7;&#x00B7;&#x00B7;Oxygen Interactions
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              3874
_journal_paper_doi               10.1021/acs.macromol.8b00161
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'C19 H24 Br2 O3 S2'
_chemical_formula_sum            'C19 H24 Br2 O3 S2'
_chemical_formula_weight         524.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                92.707(2)
_cell_angle_beta                 102.005(3)
_cell_angle_gamma                114.698(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3220(5)
_cell_length_b                   9.7826(5)
_cell_length_c                   14.7863(8)
_cell_measurement_reflns_used    8691
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.60
_cell_measurement_theta_min      3.09
_cell_volume                     1057.47(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14807
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.595
_diffrn_reflns_theta_min         3.091
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.842
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1322 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.3917. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0350P)^2^+0.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3258
_reflns_number_total             3833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00161_si_002.cif
_cod_data_source_block           cu_20160601a_0m
_cod_database_code               1552815
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00F(H00C,H00D), C00G(H00E,H00F), C00H(H00G,H00H), C00J(H00J,
 H00K), C00L(H00L,H00M), C00M(H00N,H00O), C00P(H00S,H00T)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00I(H00I)
2.c Idealised Me refined as rotating group:
 C00O(H00P,H00Q,H00R), C00Q(H00U,H00V,H00W)
;
_shelx_res_checksum              49053
_shelx_hkl_checksum              56771
_olex2_submission_special_instructions 'No special instructions were received'