Cationic dithieno[3,2-b:2',3'-d]phospholes: a new building block for luminescent, conjugated polyelectrolytes.
Durben, Stefan; Dienes, Yvonne; Baumgartner, Thomas; Organic letters 8 (2006) 5893–5896; doi:10.1021/ol062580w

data_1506319
_publ_section_title
;
 Cationic dithieno[3,2-b:2',3'-d]phospholes: a new building block for
 luminescent, conjugated polyelectrolytes.
;
_journal_issue                   25
_journal_name_full               'Organic letters'
_journal_page_first              5893
_journal_page_last               5896
_journal_paper_doi               10.1021/ol062580w
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C14 H7.88 H10.50 F2.63 O2.63 P0.88 S3'
_chemical_formula_sum            'C14 H18.38 F2.63 O2.63 P0.88 S3'
_chemical_formula_weight         401.82
_chemical_name_common            2
_chemical_name_systematic
;
 1-Methyl-1-phenyl-dithieno[3,2-b:2',3'-d]phospholium triflate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.442(7)
_cell_length_b                   13.340(3)
_cell_length_c                   13.024(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      12.1
_cell_volume                     4226.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       omega/2theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18177
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1665
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_platon_squeeze_details
; we could not obtain a model for the solvent at atomic resolution. 
Both electron count from squeeze and residual electron density from 
a DF map before squeeze are low. highest residual peak for the latter: 
Q1    1   0.1778  0.1126  0.2946  11.00000  0.05    0.93
;
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                2830
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062580wsi20061019_123539.cif
_cod_data_source_block           sd713sqa
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10
;
_cod_original_cell_volume        4227.0(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C14 H7.88 H10.50 F2.63 O2.63 P0.88 S3'
_cod_database_code               1506319