Calcium dicaesium silver thiocyanate dihydrate
Nättinen, Kalle; Günes̨, Minna; Valkonen, Jussi; Acta Crystallographica Section C 58 (2002) i21–i22; doi:10.1107/S0108270101017413

data_2012417
_publ_section_title
;
 Calcium dicaesium silver thiocyanate dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i21
_journal_page_last               i22
_journal_paper_doi               10.1107/S0108270101017413
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          CaCs2[Ag2(SCN)6].2(H2O)
_chemical_formula_structural     'Cs2 Ca Ag2 (S C N)6(H2 0)2'
_chemical_formula_sum            'C6 H4 Ag2 Ca Cs2 N6 O2 S6'
_chemical_formula_weight         906.15
_chemical_name_common
'dicaesium calcium disilver thiocyanate dihydrate'
_chemical_name_systematic
'dicaesium calcium disilver thiocyanate dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.86960(10)
_cell_length_b                   19.0910(2)
_cell_length_c                   7.74110(10)
_cell_measurement_reflns_used    5696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      1.018
_cell_volume                     1161.04(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1997--2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND 2.1d (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 .997
_diffrn_measured_fraction_theta_max .997
_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  .0237
_diffrn_reflns_av_sigmaI/netI    .0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11177
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  .51907
_exptl_absorpt_correction_T_min  .38781
_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            colorless
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.414
_refine_ls_extinction_coef       .00268(16)
_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_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          .0397
_refine_ls_R_factor_gt           .0332
_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^)+3.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0570
_refine_ls_wR_factor_ref         .0587
_reflns_number_gt                2588
_reflns_number_total             2881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1348.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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012417