Highly Fluorinated Dithieno[3,2-b:2′,3′-d]phospholes with Stabilized LUMO Levels
Ren, Yi; Dienes, Yvonne; Hettel, Sonja; Parvez, Masood; Hoge, Berthold; Baumgartner, Thomas; Organometallics 28 (2009) 734–; doi:10.1021/om800874d

data_4068472
_publ_section_title
;
 Highly Fluorinated Dithieno[3,2-b:2&#x2032;,3&#x2032;-d]phospholes with
 Stabilized LUMO Levels
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              734
_journal_paper_doi               10.1021/om800874d
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C14 H4 F5 P S2'
_chemical_formula_sum            'C14 H4 F5 P S2'
_chemical_formula_weight         362.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0038(11)
_cell_length_b                   14.7512(16)
_cell_length_c                   15.7784(16)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.76
_cell_volume                     2561.1(5)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19045
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2892
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800874d_si_002.cif
_cod_data_source_block           u07_c065
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'Pcab '
_cod_database_code               4068472