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_1561696
_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(O)'
_chemical_formula_sum            'O14 Se4 Zn3'
_chemical_formula_weight         736.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 112.838(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.123(4)
_cell_length_b                   9.139(4)
_cell_length_c                   7.938(3)
_cell_measurement_temperature    292(2)
_cell_volume                     543.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.907
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4632
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.873
_diffrn_reflns_theta_min         2.721
_exptl_absorpt_coefficient_mu    20.060
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.501
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.779
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0464P)^2^+1.9790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1447
_reflns_number_total             1555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Li2Zn3SeO34H2O2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561696
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              82928
_shelx_hkl_checksum              81149