Triphenylphosphine-Stabilized Diphenyl-Arsenium, -Stibenium, and -Bismuthenium Salts
Kilah, Nathan L.; Petrie, Simon; Stranger, Robert; Wielandt, J. Wolfram; Willis, Anthony C.; Wild, S. Bruce; Organometallics 26 (2007) 6106–; doi:10.1021/om700512h

data_4073655
_publ_section_title
;
 Triphenylphosphine-Stabilized Diphenyl-Arsenium, -Stibenium, and
 -Bismuthenium Salts
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6106
_journal_paper_doi               10.1021/om700512h
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C30 H25 As1 P1, F6 P1'
_chemical_formula_sum            'C30 H25 As F6 P2'
_chemical_formula_weight         636.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-17-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2001-12-17 - Report on C30 H25 As F6 P2
             by Anthony C. Willis
             for  J. Wolfram Wielandt and S. Bruce Wild

2007-02-27 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 110.357(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7413(2)
_cell_length_b                   11.0799(1)
_cell_length_c                   18.0760(2)
_cell_measurement_reflns_used    60744
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2768.00(6)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 ORTEP3 (Farrugia 1997) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69018
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.21
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1289.172
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0832
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4223
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002391
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
 1.05    0.306     1.18    0.971E-010.356    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0301
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4223
_reflns_number_total             8050
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            om700512h-file002.cif
_cod_data_source_block           jww14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value ' not measured ' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C30 H25 As1 F6 P2 '
_cod_database_code               4073655