Structure-Property Studies of P-Triarylamine-Substituted Dithieno[3,2-b:2',3'-d]phospholes
Puntscher, Hannes; Kautny, Paul; Stoeger, Berthold; Tissot, Antoine; Hametner, Christian; Hagemann, Hans; Fröhlich, Johannes; Baumgartner, Thomas; Lumpi, Daniel; RSC Adv.  (2015) –; doi:10.1039/C5RA13651B

data_7223026
_publ_section_title
;
 Structure-Property Studies of P-Triarylamine-Substituted
 Dithieno[3,2-b:2',3'-d]phospholes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13651B
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H16 N O P S2'
_chemical_formula_weight         453.5
_chemical_name_common            dithieno[3,2-b:2',3'-d]phosphole
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2015-06-19 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1530(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3295(6)
_cell_length_b                   14.1464(10)
_cell_length_c                   8.8132(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.4
_cell_volume                     1011.24(12)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82676
_diffrn_reflns_theta_full        32.72
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.4894
_exptl_crystal_description       fragment
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CD2Cl2'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
'  3548 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   -0.019(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    65
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.0486
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0272
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                7293
_reflns_number_total             7360
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ra13651b2.cif
_cod_data_source_block           phosphole_oxide
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_formula_sum        'C26 H16 N1 O1 P1 S2'
_cod_database_code               7223026