Cs[Ag~4~Zn~2~(SCN)~9~]
Günes̨, Minna; Valkonen, Jussi; Acta Crystallographica Section C 58 (2002) i119–i120; doi:10.1107/S0108270102013136

data_2012922
_publ_section_title
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 Cs[Ag~4~Zn~2~(SCN)~9~]
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i119
_journal_page_last               i120
_journal_paper_doi               10.1107/S0108270102013136
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Cs [Ag4 Zn2 (S C N)9]'
_chemical_formula_structural     'Cs [Ag4 Zn2 (S C N)9]'
_chemical_formula_sum            'C9 Ag4 Cs N9 S9 Zn2'
_chemical_formula_weight         1217.85
_chemical_name_common            'caesium tetrasilver dizinc thioyanate'
_chemical_name_systematic        'caesium tetrasilver dizinc nonathiocyanate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.0450(10)
_cell_angle_beta                 82.9120(10)
_cell_angle_gamma                82.8280(10)
_cell_formula_units_Z            1
_cell_length_a                   7.54930(10)
_cell_length_b                   8.9297(2)
_cell_length_c                   10.5701(2)
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.02
_cell_volume                     688.15(2)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9429
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.511
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
Multi-scan absorption correction [Blessing, R. H. (1995). Acta Cryst. A51,
33-38] was performed but not applied. The absorption correction was found to
have no significant effect on the refinement results. Tmin 0.487, Tmax 0.529.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       botryoidal
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.33
_refine_diff_density_min         -2.27
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2733
_reflns_number_total             4007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1385.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2012922
_cod_database_fobs_code          2012922