#------------------------------------------------------------------------------
#$Date: 2016-08-05 09:35:58 +0300 (Fri, 05 Aug 2016) $
#$Revision: 185024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/05/2020523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020523
loop_
_publ_author_name
'Müller, Thomas G.'
'Kraus, Florian'
_publ_section_title
;
 Crystal structure of Ag₂(μ-SCN)₂(NH₃)₄
;
_journal_coeditor_code           WM5294
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              881
_journal_page_last               883
_journal_paper_doi               10.1107/S2056989016008823
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag2 (S C N)2 (N H3)4]'
_chemical_formula_sum            'C2 H12 Ag2 N6 S2'
_chemical_formula_weight         400.04
_chemical_name_systematic
;
Di-μ-thiocyanato-bis[diamminesilver(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.936(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8263(9)
_cell_length_b                   7.1879(3)
_cell_length_c                   12.2478(9)
_cell_measurement_reflns_used    13119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.15
_cell_measurement_theta_min      3.22
_cell_volume                     1115.47(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and
SHELXLE (Hübschle et al., 2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7257
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         3.216
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED32 and X-SHAPE; Stoe & Cie, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0131P)²+6.0057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                1593
_reflns_number_total             1690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5294sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020523.cif.'
_cod_database_code               2020523
_cod_database_fobs_code          2020523
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ag Ag1 0.06012(2) 0.01303(3) 0.14990(3) 0.04102(10) Uani d 1
S S1 -0.13234(4) 0.10809(8) 0.10715(5) 0.01844(11) Uani d 1
N N1 -0.11243(17) 0.4982(3) 0.10139(18) 0.0226(4) Uani d 1
N N2 0.17384(18) 0.2371(3) 0.11205(19) 0.0217(4) Uani d 1
N N3 0.10144(16) -0.2907(3) 0.16630(18) 0.0189(4) Uani d 1
C C1 -0.11906(16) 0.3371(3) 0.10457(17) 0.0162(4) Uani d 1
H H2A 0.187(3) 0.315(6) 0.169(3) 0.037(10) Uiso d 1
H H2B 0.228(3) 0.181(7) 0.101(4) 0.050(12) Uiso d 1
H H2C 0.150(3) 0.311(5) 0.055(3) 0.034(9) Uiso d 1
H H3A 0.158(3) -0.322(5) 0.140(3) 0.029(9) Uiso d 1
H H3B 0.110(3) -0.331(5) 0.231(3) 0.033(9) Uiso d 1
H H3C 0.050(3) -0.355(6) 0.125(3) 0.039(10) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N3 Ag1 N2 . 123.89(8)
N3 Ag1 S1 . 119.24(6)
N2 Ag1 S1 . 113.74(6)
N3 Ag1 Ag1 2 93.95(5)
N2 Ag1 Ag1 2 125.28(6)
S1 Ag1 Ag1 2 64.820(16)
C1 S1 Ag1 . 99.91(8)
Ag1 N2 H2A . 109(3)
Ag1 N2 H2B . 105(3)
H2A N2 H2B . 113(4)
Ag1 N2 H2C . 115(2)
H2A N2 H2C . 104(3)
H2B N2 H2C . 111(4)
Ag1 N3 H3A . 115(2)
Ag1 N3 H3B . 115(3)
H3A N3 H3B . 105(3)
Ag1 N3 H3C . 108(3)
H3A N3 H3C . 104(3)
H3B N3 H3C . 109(3)
N1 C1 S1 . 178.2(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N3 . 2.248(2)
Ag1 N2 . 2.269(2)
Ag1 S1 . 2.5363(6)
Ag1 S1 2 3.0533(7)
Ag1 Ag1 2 3.0927(6)
S1 C1 . 1.656(2)
N1 C1 . 1.162(3)
N2 H2A . 0.89(4)
N2 H2B . 0.83(5)
N2 H2C . 0.89(4)
N3 H3A . 0.87(4)
N3 H3B . 0.83(4)
N3 H3C . 0.90(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2C N1 5_565 0.89(4) 2.34(4) 3.230(3) 171(3)
N2 H2B N1 3_545 0.83(5) 2.43(5) 3.255(3) 170(4)
N3 H3C N1 1_545 0.90(4) 2.31(4) 3.128(3) 151(3)
N3 H3B N1 2_545 0.83(4) 2.39(4) 3.208(3) 168(4)
N3 H3A S1 3_545 0.87(4) 2.82(4) 3.672(2) 166(3)
