Hydrothermal synthesis, structures and optical properties of A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0)
Liu, Yunsheng; Mei, Dajiang; Xu, Jingli; Wu, Yuandong; Journal of Solid State Chemistry 232 (2015) 193–199; doi:10.1016/j.jssc.2015.09.033

data_1561695
_publ_section_title
;
 Hydrothermal synthesis, structures and optical properties of
 A2Zn3(SeO3)4&#x00B7;XH2O (A=Li, Na, K; X=2 or 0)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              193
_journal_page_last               199
_journal_paper_doi               10.1016/j.jssc.2015.09.033
_journal_volume                  232
_journal_year                    2015
_chemical_formula_moiety         'O12 Se4 Zn3, 2(K)'
_chemical_formula_sum            'K2 O12 Se4 Zn3'
_chemical_formula_weight         782.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 93.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3584(12)
_cell_length_b                   8.6091(9)
_cell_length_c                   13.6816(14)
_cell_measurement_temperature    283(2)
_cell_volume                     1335.4(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4577
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.971
_exptl_absorpt_coefficient_mu    16.926
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.890
_exptl_crystal_description       Block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+3.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1273
_reflns_number_total             1583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            K2Zn3SeO34.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561695
_shelx_estimated_absorpt_t_min   0.282
_shelx_estimated_absorpt_t_max   0.728
_shelxl_version_number           2014/6
_shelx_res_checksum              10359
_shelx_hkl_checksum              17036