Tridymite-like host clathrate [K(H2O)n][CuZn(CN)4]: crystal structure, guest molecular motion and properties.
Dan, Hiroki; Nishikiori, Shin-ichi; Yamamuro, Osamu; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1168–1174; doi:10.1039/c0dt01201g

data_7014819
_publ_section_title
;
 Tridymite-like host clathrate [K(H2O)n][CuZn(CN)4]: crystal structure,
 guest molecular motion and properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1168
_journal_page_last               1174
_journal_paper_doi               10.1039/c0dt01201g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_structural     '(K (H2 O)11.2) (Cu Zn (C N)4)'
_chemical_formula_sum            'C4 H22.4 Cu K N4 O11.2 Zn'
_chemical_formula_weight         473.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.2737(8)
_cell_length_b                   8.2737(8)
_cell_length_c                   13.4002(13)
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.92
_cell_measurement_theta_min      3.04
_cell_volume                     794.40(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17662
_diffrn_reflns_theta_full        31.92
_diffrn_reflns_theta_max         31.92
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.17
_exptl_absorpt_correction_T_max  0.3403
_exptl_absorpt_correction_T_min  0.2437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction based
on Fourier Series Approximation. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_density_meas      1.98
_exptl_crystal_density_method    'floatation in CHBr3-ethylbenzene mixture'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_platon_squeeze_details
;
;
_platon_squeeze_void_average_x   -0.014
_platon_squeeze_void_average_y   -0.010
_platon_squeeze_void_average_z   -0.059
_platon_squeeze_void_content     'K+ ions and water molecules'
_platon_squeeze_void_count_electrons 101
_platon_squeeze_void_nr          1
_platon_squeeze_void_volume      517
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack (1983), 501 Freidel pairs'
_refine_ls_abs_structure_Flack   0.33(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                645
_reflns_number_total             1068
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0DT01201G.TXT
_cod_data_source_block           KCuZnCN
_cod_database_code               7014819