Central vs. peripheral Ag(i) coordination in NS3-open chain and cage ligands
Baumeister, Jan M.; Alberto, Roger; Ortner, Kirstin; Spingler, Bernhard; August Schubiger, P.; Kaden, Thomas A.; Journal of the Chemical Society, Dalton Transactions  (2002) 4143–; doi:10.1039/b205287c

data_7011885
_publ_section_title
;
 Central vs. peripheral Ag(i) coordination in NS3-open chain and cage
 ligands
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4143
_journal_paper_doi               10.1039/b205287c
_journal_year                    2002
_chemical_formula_moiety         '[Ag(NS3Phan)]PF6'
_chemical_formula_sum            'C18 H27 Ag F6 N P S3'
_chemical_formula_weight         606.43
_chemical_name_common            '[Ag(NS3Phan)]PF6'
_chemical_name_systematic
;
[Silver(I)(1-aza-4,10,15-trithia-7(1,3,5)-benzenabicyclo[5.5.5]
heptadecaphan)]PF6
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.847(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2112(9)
_cell_length_b                   13.5373(12)
_cell_length_c                   13.9691(9)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    183(2)
_cell_volume                     2248.4(3)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'Zortep (Zsolnai, 1994), Platon (Spek, 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f rotation scan'
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15549
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  5
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3158
_reflns_number_total             4146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205287c.txt
_cod_data_source_block           jb110400
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011885