Phosphine-Stabilized Arsenium Salts: Water-Stable, Labile, Coordination Complexes
Keith A. Porter; Anthony C. Willis; Johann Zank; S. Bruce Wild; Inorganic Chemistry 41 (2002) 6380–6386; doi:10.1021/ic020410j

data_4318914
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Phosphine-Stabilized Arsenium Salts: Water-Stable, Labile, Coordination
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6380
_journal_page_last               6386
_journal_paper_doi               10.1021/ic020410j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C27 H27 As O P +, F6 P -'
_chemical_formula_sum            'C27 H27 As F6 O P2'
_chemical_formula_weight         618.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2000-10-17
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-10-17 - Report on C27 H27 As F6 O P2
                by Anthony C. Willis
                for Keith A. Porter, Johann Zank and S. Bruce Wild

2000-10-17 - passes checkcif tests with no warnings
;
_cell_angle_alpha                99.0162(9)
_cell_angle_beta                 105.2121(9)
_cell_angle_gamma                116.4717(9)
_cell_formula_units_Z            2
_cell_length_a                   10.8077(2)
_cell_length_b                   10.9741(2)
_cell_length_c                   13.5648(2)
_cell_measurement_reflns_used    23576
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      4.076
_cell_volume                     1318.11(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      200.0
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' omega scans with CCD'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04973
_diffrn_orient_matrix_UB_12      0.04830
_diffrn_orient_matrix_UB_13      0.07970
_diffrn_orient_matrix_UB_21      -0.05147
_diffrn_orient_matrix_UB_22      -0.09487
_diffrn_orient_matrix_UB_23      0.01168
_diffrn_orient_matrix_UB_31      0.08555
_diffrn_orient_matrix_UB_32      -0.01366
_diffrn_orient_matrix_UB_33      0.00016
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03970
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37453
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)   implemented in maXus (1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)] '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0429
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                6161
_reflns_number_total             7699
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic020410j_2.cif
_cod_data_source_block           kap7
_cod_depositor_comments
;
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        1318.11(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H27 As F6 O P2 '
_cod_database_code               4318914