Weakly Coordinating Anions: Crystallographic and NQR Studies of Halogen-Metal Bonding in Silver, Thallium, Sodium, and Potassium Halomethanesulfonates
Gary Wulfsberg; Katherine D. Parks; Richard Rutherford; Debra Jones Jackson; Frank E. Jones; Dana Derrick; William Ilsley; Steven H. Strauss; Susie M. Miller; Oren P. Anderson; T. A. Babushkina; S. I. Gushchin; E. A. Kravchenko; V. G. Morgunov; Inorganic Chemistry 41 (2002) 2032–2040; doi:10.1021/ic010715i

data_4317844
_publ_section_title
;
 Weakly Coordinating Anions: Crystallographic and NQR Studies of
 Halogen-Metal Bonding in Silver, Thallium, Sodium, and Potassium
 Halomethanesulfonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2032
_journal_page_last               2040
_journal_paper_doi               10.1021/ic010715i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C H Ag Cl O3 S'
_chemical_formula_weight         236.40
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2411(15)
_cell_length_b                   7.5439(12)
_cell_length_c                   4.9248(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     491.94(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker R3 Diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            634
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.18
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    3.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       0.000(4)
_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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.207
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                442
_reflns_number_total             522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010715i.cif
_cod_data_source_block           ss56
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317844