Crystal structure of Ag~2~(μ-SCN)~2~(NH~3~)~4~
Müller, Thomas G.; Kraus, Florian; Acta Crystallographica Section E 72 (2016) 881–883; doi:10.1107/S2056989016008823

data_2020523
_publ_section_title
;
 Crystal structure of Ag~2~(\m-SCN)~2~(NH~3~)~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-\m-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)
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_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, 2015<i>b</i>) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_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'
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_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
;
(<i>X-RED32</i> and <i>X-SHAPE</i>; 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/[\s^2^(Fo^2^)+(0.0131P)^2^+6.0057P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_hkl_checksum              68793
_shelx_res_checksum              71049