Phosphole-Thiophene Hybrid: A Dual Role of Dithieno[3,4- b:3',4'- d]phosphole as Electron Acceptor and Electron Donor.
Higashino, Tomohiro; Ishida, Keiichi; Satoh, Takaharu; Matano, Yoshihiro; Imahori, Hiroshi; The Journal of organic chemistry 83 (2018) 3397–3402; doi:10.1021/acs.joc.8b00030

data_4035151
_publ_section_title
;
 Phosphole-Thiophene Hybrid: A Dual Role of Dithieno[3,4- b:3',4'-
 d]phosphole as Electron Acceptor and Electron Donor.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3397
_journal_page_last               3402
_journal_paper_doi               10.1021/acs.joc.8b00030
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C14 H7 I2 P S3'
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_cell_angle_gamma                90
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_cell_length_a                   8.1778(14)
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_cell_length_c                   11.0352(19)
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      3.4104
_cell_volume                     1613.7(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn 70 CCD (4x4 bin mode)'
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_diffrn_reflns_limit_k_min       -24
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_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1040
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3028
_reflns_number_total             3683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00030_si_002.cif
_cod_data_source_block           0605KI
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4035151
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.475
_shelxl_version_number           2014-3
_shelx_res_checksum              8796
_shelx_hkl_checksum              70821