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_4073656
_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  P1 Sb1, F6 P1, C1 H2 Cl2'
_chemical_formula_sum            'C31 H27 Cl2 F6 P2 Sb'
_chemical_formula_weight         768.15
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-24-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2001-10-25 - Report on C31 H27 Cl2 F6 P2 Sb
             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                 91.052(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0590(2)
_cell_length_b                   18.6029(4)
_cell_length_c                   15.0804(3)
_cell_measurement_reflns_used    59447
_cell_measurement_temperature    200
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3101.96(11)
_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
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48658
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1527.282
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0771
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3310
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000857
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
0.571    0.424    0.315    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0388
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3310
_reflns_number_total             6113
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            om700512h-file002.cif
_cod_data_source_block           jww10
_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_cell_volume        3102.0(1)
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' C31 H27 Cl2 F6 P2 Sb1 '
_cod_database_code               4073656