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_1560651
_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            'Na2 O12 Se4 Zn3'
_chemical_formula_weight         749.9
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.174(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1410(6)
_cell_length_b                   6.7307(2)
_cell_length_c                   14.5517(5)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.8
_cell_volume                     1189.12(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10007
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    18.381
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.189
_exptl_crystal_description       transparent
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.37
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0313
_refine_ls_shift/su_mean         0.0046
_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          0.0252
_refine_ls_wR_factor_ref         0.0267
_reflns_number_gt                1182
_reflns_number_total             1477
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2017-245-1.cif
_cod_data_source_block           Na2Zn3Se4O12
_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 
;
_cod_database_code               1560651