Dicaesium silver zinc thiocyanate, Cs~2~[AgZn(SCN)~5~]
Günes̨, Minna; Valkonen, Jussi; Acta Crystallographica Section C 58 (2002) i1–i2; doi:10.1107/S0108270101015463

data_2012412
_publ_section_title
;
 Dicaesium silver zinc thiocyanate, Cs~2~[AgZn(SCN)~5~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S0108270101015463
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Cs2 [Ag Zn (S C N)5]'
_chemical_formula_moiety         'C5 Ag Cs2 N5 S5 Zn'
_chemical_formula_structural     'Cs2 [Ag Zn (S C N)5]'
_chemical_formula_sum            'C5 Ag Cs2 N5 S5 Zn'
_chemical_formula_weight         729.46
_chemical_name_common            'Dicaesium silver zinc thiocyanate'
_chemical_name_systematic
;
dicaesium(I)-\m-thiocyanate-\k^2^N,S-zinc(II)-tetra-\m-thiocyanato-\k^2^S,N-
argentate(I)
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8990(4)
_cell_length_b                   5.8759(2)
_cell_length_c                   13.3784(5)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      1.018
_cell_volume                     856.77(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0595
_diffrn_reflns_av_sigmaI/netI    .0530
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5859
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
Multiscan absorption correction (Parkin, S., Moezzi, B., & Hope, H. (1995).
XABS2: an empirical absorption correction program, J. Appl. Cryst. 28,
53--56.) was performed but not applied. The absorption correction was found
to have no significant effect on the refinement results.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.828
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .884
_refine_diff_density_min         -1.278
_refine_ls_abs_structure_details 'Flack (1983), 714 Friedel pairs'
_refine_ls_abs_structure_Flack   .53(3)
_refine_ls_extinction_coef       .0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .0483
_refine_ls_R_factor_gt           .0376
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.9521P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0829
_refine_ls_wR_factor_ref         .0872
_reflns_number_gt                1809
_reflns_number_total             2139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1342.cif
_cod_data_source_block           I
_cod_database_code               2012412
_cod_database_fobs_code          2012412