Effects of Side-Chain Topology on Aggregation of Conjugated Polymers
McDearmon, Brenden; Lim, Eunhee; Lee, In-Hwan; Kozycz, Lisa M.; O’Hara, Kathryn; Robledo, P. Isaac; Venkatesan, Naveen R.; Chabinyc, Michael L.; Hawker, Craig J.; Macromolecules 51 (2018) 2580–; doi:10.1021/acs.macromol.8b00176

data_1552833
_publ_section_title
;
 Effects of Side-Chain Topology on Aggregation of Conjugated Polymers
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2580
_journal_paper_doi               10.1021/acs.macromol.8b00176
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'C20 H26 O2 S2'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 101.931(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5527(17)
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_cell_length_c                   13.308(3)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APex II'
_diffrn_measurement_method       'Omega scan'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         27.264
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_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7455
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.590
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.9493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1902
_reflns_number_total             2107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00176_si_003.cif
_cod_data_source_block           05232016_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        949.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552833
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              66469
_shelx_hkl_checksum              5570