Synthesis and optoelectronic properties of transition metal complexes incorporating dithieno[3,2-b:2',3'-d]phosphole ligands.
Dienes, Yvonne; Eggenstein, Matthias; Neumann, Toni; Englert, Ulli; Baumgartner, Thomas; Dalton transactions (Cambridge, England : 2003)  (2006) 1424–1433; doi:10.1039/b509277a

data_7006383
_publ_section_title
;
 Synthesis and optoelectronic properties of transition metal complexes
 incorporating dithieno[3,2-b:2',3'-d]phosphole ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1424
_journal_page_last               1433
_journal_paper_doi               10.1039/b509277a
_journal_year                    2006
_chemical_formula_moiety         'C57 H58 O10 P2 S4 Si4 W2'
_chemical_formula_sum            'C57 H58 O10 P2 S4 Si4 W2'
_chemical_formula_weight         1573.29
_chemical_name_common            S2PW
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.3590(10)
_cell_angle_beta                 67.8200(10)
_cell_angle_gamma                72.7510(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1535(4)
_cell_length_b                   11.5231(4)
_cell_length_c                   14.0934(6)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.38
_cell_volume                     1600.87(11)
_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      110(2)
_diffrn_measured_fraction_theta_full .963
_diffrn_measured_fraction_theta_max .963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28162
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.5569
_exptl_absorpt_correction_T_min  00.2137
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.462
_refine_diff_density_min         -.789
_refine_diff_density_rms         .114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                8604
_reflns_number_total             9031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509277a.txt
_cod_data_source_block           S2PW
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006383