Ca[Ag~2~(SCN)~4~]·2H~2~O
Güneş, Minna; Valkonen, Jussi; Acta Crystallographica Section C 60 (2004) i101–i103; doi:10.1107/S0108270104019316

data_2014507
_publ_section_title
;
 Ca[Ag~2~(SCN)~4~]&#x00B7;2H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i101
_journal_page_last               i103
_journal_paper_doi               10.1107/S0108270104019316
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Ca Ag2 (SCN)4, 2H2 0'
_chemical_formula_moiety         '2(C2 Ag N2 S2), 2(H2 O), Ca'
_chemical_formula_structural     'Ca Ag2 (SCN)4, 2H2 0'
_chemical_formula_sum            'C4 H4 Ag2 Ca N4 O2 S4'
_chemical_formula_weight         524.17
_chemical_name_common
;
calcium disilver tetrathiocyanate dihydrate
;
_chemical_name_systematic
;
calcium tetrathiocyanato diargentate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0272(5)
_cell_length_b                   7.5684(2)
_cell_length_c                   7.8595(2)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      1.018
_cell_volume                     1351.87(6)
_computing_cell_refinement       'HKL Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1997--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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6337
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.6574
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;Multiscan absorption correction (Blessing, R. H. (1995) An empirical
 correction for absorption anisotropy, Acta Cryst. A51, 33--38.) was
 performed but not applied. The absorption correction was found to
 have no significant effect on the refinement results.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.955
_refine_ls_extinction_coef       0.0168(8)
_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   1.166
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                1552
_reflns_number_total             1958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1044.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      'C 2/c'
_cod_database_code               2014507
_cod_database_fobs_code          2014507