Variable dimensionality and framework found in a series of quaternary zinc selenites, A 2 Zn 3 (SeO 3 ) 4 · x H 2 O (A = Na, Rb, and Cs; 0≤ x ≤1) and Cs 2 Zn 2 (SeO 3 ) 3 ·2H 2 O
Lü, Minfeng; Jo, Hongil; Oh, Seung-Jin; Ok, Kang Min; Journal of Solid State Chemistry 245 (2017) 1–9; doi:10.1016/j.jssc.2016.09.031

data_1560655
_publ_section_title
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 Variable dimensionality and framework found in a series of quaternary
 zinc selenites, A 2 Zn 3 (SeO 3 ) 4 &#x00B7; x H 2 O (A = Na, Rb, and Cs;
 0&#x2264; x &#x2264;1) and Cs 2 Zn 2 (SeO 3 ) 3 &#x00B7;2H 2 O
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1016/j.jssc.2016.09.031
_journal_volume                  245
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_sum            'Cs2 H4 O11 Se3 Zn2'
_chemical_formula_weight         813.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.0869(19)
_cell_angle_beta                 72.8487(18)
_cell_angle_gamma                88.320(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5093(3)
_cell_length_b                   9.7918(4)
_cell_length_c                   9.9128(4)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.841
_cell_volume                     678.33(5)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10345
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    16.915
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.9827
_exptl_crystal_description       transparent
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.94
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    16
_refine_ls_number_parameters     108
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.0361
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0368
_reflns_number_gt                2122
_reflns_number_total             3293
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2017-245-1.cif
_cod_data_source_block           Cs2Zn2Se3O11H4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1560655