Synthesis and Isomeric Effects of Ladder-Type Alkylated Terbenzodithiophene Derivatives.
Chen, Yung-Lung; Hsu, Jhih-Yang; Lin, Fang-Yu; Lai, Yu-Ying; Chou, Hsiao-Chieh; Cheng, Yen-Ju; The Journal of organic chemistry 81 (2016) 2534–2542; doi:10.1021/acs.joc.6b00101

data_4036629
_publ_section_title
;
 Synthesis and Isomeric Effects of Ladder-Type Alkylated
 Terbenzodithiophene Derivatives.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2534
_journal_page_last               2542
_journal_paper_doi               10.1021/acs.joc.6b00101
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C42 H50 S4'
_chemical_formula_weight         683.06
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                99.222(3)
_cell_angle_beta                 93.005(3)
_cell_angle_gamma                95.081(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3269(6)
_cell_length_b                   18.171(2)
_cell_length_c                   21.724(2)
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4991
_cell_measurement_theta_min      2.6145
_cell_volume                     2062.7(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28901
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.617
_diffrn_reflns_theta_min         0.952
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6239
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b00101_si_003.cif
_cod_data_source_block           mo_150220LTS
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2062.6(4)
_cod_database_code               4036629
_shelxl_version_number           2014/6
_shelx_res_checksum              95769
_shelx_hkl_checksum              94334