Synthesis and Properties of Polyether Adducts of Hexafluoropentanedionatosilver(I)
Jawwad A. Darr; Martyn Poliakoff; Alexander J. Blake; Wan-Sheung Li; Inorganic Chemistry 37 (1998) 5491–5496; doi:10.1021/ic971206c

data_4323090
_publ_section_title
;
 Synthesis and Properties of Polyether Adducts of
 Hexafluoropentanedionatosilver(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5491
_journal_page_last               5496
_journal_paper_doi               10.1021/ic971206c
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C11 H14 Ag F6 O5'
_chemical_formula_weight         448.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'placed at calculated positions'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.376(3)
_cell_length_b                   8.4143(17)
_cell_length_c                   21.067(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.6
_cell_volume                     3139.5(10)
_computing_cell_refinement       'Stoe Stadi4 (Stoe & Cie, 1996a)'
_computing_data_collection       'Stoe Stadi4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.464
_diffrn_measured_fraction_theta_max 0.464
_diffrn_measurement_device_type
;
Stoe Stadi-4 four-circle with Oxford Cryosystems open-flow cryostat 
(Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0093
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2772
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        'variations +/-4'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+30.3120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2550
_reflns_number_total             2772
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic971206c_1.cif
_cod_data_source_block           ag2o3f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (8 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+30.3120P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+30.3120P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3139.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4323090