Group 15 Pnictenium Cations Supported by a Conjugated Bithiophene Backbone
Jacquelyn T. Price; Melanie Lui; Nathan D. Jones; Paul J. Ragogna; Inorganic Chemistry 50 (2011) 12810–12817; doi:10.1021/ic201983n

data_4327179
_publ_contact_author_address
;Department of Chemistry
University of Western Ontario
1151 Richmond St.
London Ontario
Canada
N6A 3K7
;
_publ_contact_author_email       pragogna@uwo.ca
_publ_contact_author_name        'Paul J. Ragogna'
_publ_contact_author_phone       519-661-2111
_publ_section_title
;
 Group 15 Pnictenium Cations Supported by a Conjugated Bithiophene
 Backbone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12810
_journal_page_last               12817
_journal_paper_doi               10.1021/ic201983n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H48 As N2 O2 P2 Pt S2, C F3 O3 S'
_chemical_formula_sum            'C61 H48 As F3 N2 O5 P2 Pt S3'
_chemical_formula_weight         1374.14
_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                85.961(2)
_cell_angle_beta                 83.564(2)
_cell_angle_gamma                84.914(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5899(8)
_cell_length_b                   13.2732(10)
_cell_length_c                   17.7278(13)
_cell_measurement_reflns_used    3277
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.22
_cell_volume                     2694.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1223
_diffrn_reflns_av_sigmaI/netI    0.1370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48432
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.229
_refine_diff_density_rms         .175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                7246
_reflns_number_total             11183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201983n_si_001_9.cif
_cod_data_source_block           b10093
_cod_database_code               4327179