Extending the Coordination Chemistry of Molecular P4S3: The Polymeric Ag(P4S3)+ and Ag(P4S3)2+ Cations
Ariane Adolf; Marcin Gonsior; Ingo Krossing; Journal of the American Chemical Society 124 (2002) 7111–7116; doi:10.1021/ja012760v

data_4114871
_publ_contact_author             'Ingo Krossing'
_publ_contact_author_email       krossing@chemie.uni-karlsruhe.de
_publ_contact_author_fax         '0721 608 49 52'
_publ_contact_author_phone       '0721 608 29 51'
_publ_section_title
;
 Extending the Coordination Chemistry of Molecular P4S3: The Polymeric
 Ag(P4S3)+ and Ag(P4S3)2+ Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7111
_journal_page_last               7116
_journal_paper_doi               10.1021/ja012760v
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C17 Ag Al F36 O4 P8 S8'
_chemical_formula_weight         1591.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.578(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3639(14)
_cell_length_b                   10.9494(5)
_cell_length_c                   26.470(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.5
_cell_volume                     4727.6(6)
_computing_cell_refinement       CELL
_computing_data_collection       EXPOSE
_computing_data_reduction        INTEGRATE
_computing_molecular_graphics    'RESVIEW and XP '
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  'STOE IPDS '
_diffrn_measurement_method       'Image Plate Technique '
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14790
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.6892
_exptl_absorpt_correction_T_min  0.5388
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       needle
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          1.497
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+10.2209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6002
_reflns_number_total             7135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012760v_2.cif
_cod_data_source_block           Compound_2_in_the_manuscript
_cod_original_cell_volume        4727.7(6)
_cod_database_code               4114871