Crystal Structures and Vibrational and Solution and Solid-State (CPMAS) NMR Spectroscopic Studies in Triphenyl Phosphine, Arsine, and Stibine Silver(I) Bromate Systems, (R3E)xAgBrO3 (E = P, As, Sb;x= 1-4)
Augusto Cingolani; Effendy; John V. Hanna; Maura Pellei; Claudio Pettinari; Carlo Santini; Brian W. Skelton; Allan H. White; Inorganic Chemistry 42 (2003) 4938–4948; doi:10.1021/ic034243e

data_4313958
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Crystal Structures and Vibrational and Solution and Solid-State (CPMAS)
 NMR Spectroscopic Studies in Triphenyl Phosphine, Arsine, and Stibine
 Silver(I) Bromate Systems, (R3E)xAgBrO3 (E = P, As, Sb;x= 1-4)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4938
_journal_page_last               4948
_journal_paper_doi               10.1021/ic034243e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H30 Ag Br O3 P2'
_chemical_formula_weight         760.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             00-12-06
_audit_creation_method           Xtal3.6
_cell_angle_alpha                92.1180(10)
_cell_angle_beta                 90.7250(10)
_cell_angle_gamma                113.3140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3399(6)
_cell_length_b                   12.1874(7)
_cell_length_c                   13.7166(8)
_cell_measurement_reflns_used    7076
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.4
_cell_volume                     1585.60(16)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32031
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  .70
_exptl_absorpt_correction_T_min  .40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.105
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     509
_refine_ls_number_reflns         12775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         11.156
_reflns_Friedel_coverage         0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                12775
_reflns_number_total             16079
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic034243esi20030306_065314.cif
_cod_data_source_block           cpmar6
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C36 H30 Ag1 Br1 O3 P2'
_cod_database_code               4313958