Unprecedented μ-1,2,3κS:4,5κN coordination mode of the thiocyanate anion in two new double salts of silver(I), AgSCN·2AgNO3 and AgSCN·AgClO4
Guo, Guo-Cong; Mak, Thomas C. W.; Chemical Communications  (1999) 813–; doi:10.1039/a901876j

data_7110524
_publ_section_title
;
 Unprecedented \m-1,2,3\kS:4,5\kN coordination mode of the thiocyanate
 anion in two new double salts of silver(I), AgSCN&#x00B7;2AgNO3 and
 AgSCN&#x00B7;AgClO4
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              813
_journal_paper_doi               10.1039/a901876j
_journal_year                    1999
_chemical_formula_sum            'C Ag2 Cl N O4 S'
_chemical_formula_weight         373.27
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.294(4)
_cell_length_b                   4.7655(10)
_cell_length_c                   18.278(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1252.7(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1867
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    3.958
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0022(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_all   1.113
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+4.9381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1930
_refine_ls_wR_factor_obs         0.1884
_reflns_number_observed          1032
_reflns_number_total             1086
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901876jsup1.cif
_cod_data_source_block           cc112
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+4.9381P] 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^)+(0.1145P)^2^+4.9381P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C2/c (No. 15)'
_cod_database_code               7110524