Crystal structures and characterizations of two new selenite chlorides: 1D Ba2Zn(SeO3)2Cl2 and 2D BaZn2(SeO3)2Cl2
Li, Qiang; Geng, Lei; Lu, Hong-Yan; Dai, Kai; Cheng, Wen-Dan; Journal of Solid State Chemistry 265 (2018) 117–122; doi:10.1016/j.jssc.2018.05.035

data_1561011
_publ_section_title
;
 Crystal structures and characterizations of two new selenite chlorides:
 1D Ba2Zn(SeO3)2Cl2 and 2D BaZn2(SeO3)2Cl2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              117
_journal_page_last               122
_journal_paper_doi               10.1016/j.jssc.2018.05.035
_journal_volume                  265
_journal_year                    2018
_chemical_formula_sum            'Ba Cl2 O6 Se2 Zn2'
_chemical_formula_weight         592.90
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.5156(3)
_cell_length_b                   5.5156(3)
_cell_length_c                   24.584(3)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.908
_cell_measurement_theta_min      8.693
_cell_volume                     647.69(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4041
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         4.346
_exptl_absorpt_coefficient_mu    19.056
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.560
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.149
_exptl_transmission_factor_min   0.031
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00259(18)
_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   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0114
_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^)+(0.0158P)^2^+2.6816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0286
_refine_ls_wR_factor_ref         0.0290
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                213
_reflns_number_total             219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-265-117.cif
_cod_data_source_block           b
_cod_original_cell_volume        647.69(11)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba1 Cl2 O6 Se2 Zn2'
_cod_database_code               1561011
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.252
_shelx_res_checksum              87121
_shelx_hkl_checksum              1520