#------------------------------------------------------------------------------
#$Date: 2021-02-25 12:23:49 +0200 (Thu, 25 Feb 2021) $
#$Revision: 262230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560653
loop_
_publ_author_name
'Lü, Minfeng'
'Jo, Hongil'
'Oh, Seung-Jin'
'Ok, Kang Min'
_publ_section_title
;
 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
;
_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 O12 Se4 Zn3'
_chemical_formula_weight         969.8
_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                87.627(2)
_cell_angle_beta                 86.869(2)
_cell_angle_gamma                73.756(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2090(3)
_cell_length_b                   7.5447(3)
_cell_length_c                   14.6494(5)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.245
_cell_measurement_theta_min      2.8125
_cell_volume                     763.54(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  0.0328
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10999
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    18.956
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.2181
_exptl_crystal_description       transparent
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.59
_refine_diff_density_min         -2.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.38
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_number_constraints    0
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0318
_refine_ls_shift/su_mean         0.0065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                3012
_reflns_number_total             3743
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            JSSC-2017-245-1.cif
_cod_data_source_block           Cs2Zn3Se3O12
_cod_depositor_comments
;
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               1560653
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.80257(9) 0.28959(8) 0.49069(4) Uani 0.0268(2) 2 1 d . . .
Cs2 Cs 0.21710(9) 0.69140(9) 0.00790(4) Uani 0.0297(2) 2 1 d . . .
Se1 Se 0.00172(14) 0.10738(13) 0.73126(6) Uani 0.0225(3) 2 1 d . . .
Se2 Se 0.66806(14) -0.20778(12) 0.61585(6) Uani 0.0200(3) 2 1 d . . .
Se3 Se 0.71437(14) -0.17906(13) 0.89338(6) Uani 0.0227(3) 2 1 d . . .
Se4 Se 0.41978(15) 0.47143(13) 0.76171(6) Uani 0.0243(3) 2 1 d . . .
Zn1 Zn 0.96525(16) -0.46303(14) 0.75047(7) Uani 0.0226(4) 2 1 d . . .
Zn2 Zn 0.32225(16) 0.14458(15) 0.87915(7) Uani 0.0239(4) 2 1 d . . .
Zn3 Zn 0.35642(17) 0.18301(14) 0.61020(7) Uani 0.0229(4) 2 1 d . . .
O1 O 0.3691(10) 0.4177(9) 0.6577(4) Uiso 0.0305(16) 2 1 d . . .
O2 O 0.7589(10) -0.3862(9) 0.8472(4) Uiso 0.0258(15) 2 1 d . . .
O3 O 0.8889(10) -0.2593(8) 0.6583(4) Uiso 0.0248(14) 2 1 d . . .
O4 O 0.0731(11) 0.1439(9) 0.8345(5) Uiso 0.0345(17) 2 1 d . . .
O5 O 0.2081(12) 0.0255(10) 0.6676(5) Uiso 0.0409(19) 2 1 d . . .
O6 O 0.6225(10) 0.0216(9) 0.5943(4) Uiso 0.0264(15) 2 1 d . . .
O7 O 0.9251(10) -0.6734(9) 0.6902(4) Uiso 0.0313(16) 2 1 d . . .
O8 O 0.4728(10) -0.1120(9) 0.9009(4) Uiso 0.0314(16) 2 1 d . . .
O9 O 0.5031(12) 0.2646(10) 0.8188(5) Uiso 0.0423(19) 2 1 d . . .
O10 O 1.1955(11) -0.4527(9) 0.8109(5) Uiso 0.0348(17) 2 1 d . . .
O11 O 0.2763(12) 0.2930(10) 0.4897(5) Uiso 0.044(2) 2 1 d . . .
O12 O 0.2303(14) 0.2490(13) 0.9984(6) Uiso 0.059(2) 2 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
O1 Cs1 O3 2_666 . 2_756 73.38(17)
O1 Cs1 O6 2_666 . . 129.34(19)
O1 Cs1 O7 2_666 . 1_565 131.64(18)
O1 Cs1 O11 2_666 . 2_666 55.2(2)
O3 Cs1 O6 2_756 . . 135.16(17)
O3 Cs1 O7 2_756 . 1_565 116.20(19)
O3 Cs1 O11 2_756 . 2_666 95.01(19)
O6 Cs1 O7 . . 1_565 79.29(19)
O6 Cs1 O11 . . 2_666 129.82(19)
O7 Cs1 O11 1_565 . 2_666 76.43(19)
O2 Cs2 O4 2_656 . 2_566 72.93(17)
O2 Cs2 O8 2_656 . 1_564 140.41(18)
O2 Cs2 O10 2_656 . 1_464 111.20(18)
O2 Cs2 O12 2_656 . 2_566 90.1(2)
O4 Cs2 O8 2_566 . 1_564 125.45(19)
O4 Cs2 O10 2_566 . 1_464 136.5(2)
O4 Cs2 O12 2_566 . 2_566 56.4(2)
O8 Cs2 O10 1_564 . 1_464 80.2(2)
O8 Cs2 O12 1_564 . 2_566 129.5(2)
O10 Cs2 O12 1_464 . 2_566 80.1(2)
O4 Se1 O5 . . . 105.2(4)
O4 Se1 O7 . . 1_465 100.3(3)
O5 Se1 O7 . . 1_465 101.5(3)
O3 Se2 O6 . . . 101.7(3)
O3 Se2 O11 . . 2_656 100.5(3)
O6 Se2 O11 . . 2_656 101.9(3)
O2 Se3 O8 . . . 101.8(4)
O2 Se3 O12 . . 2_657 98.5(4)
O8 Se3 O12 . . 2_657 102.2(4)
O1 Se4 O9 . . . 105.2(4)
O1 Se4 O10 . . 1_465 101.0(4)
O9 Se4 O10 . . 1_465 100.7(4)
O2 Zn1 O3 . . . 101.9(2)
O2 Zn1 O7 . . . 108.1(3)
O2 Zn1 O10 . . . 102.8(3)
O3 Zn1 O7 . . . 103.3(3)
O3 Zn1 O10 . . . 111.1(3)
O7 Zn1 O10 . . . 127.1(3)
O4 Zn2 O8 . . . 108.3(3)
O4 Zn2 O9 . . . 125.8(3)
O4 Zn2 O12 . . . 97.9(4)
O8 Zn2 O9 . . . 105.2(3)
O8 Zn2 O12 . . . 107.2(3)
O9 Zn2 O12 . . . 111.4(4)
O1 Zn3 O5 . . . 125.0(3)
O1 Zn3 O6 . . . 108.2(3)
O1 Zn3 O11 . . . 93.2(3)
O5 Zn3 O6 . . . 105.1(3)
O5 Zn3 O11 . . . 116.7(4)
O6 Zn3 O11 . . . 107.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Cs1 O1 . 2_666 3.082(6)
Cs1 O3 . 2_756 2.998(6)
Cs1 O6 . . 3.013(7)
Cs1 O7 . 1_565 3.144(7)
Cs1 O11 . 2_666 3.062(8)
Cs2 O2 . 2_656 3.041(6)
Cs2 O4 . 2_566 3.083(7)
Cs2 O8 . 1_564 3.013(8)
Cs2 O10 . 1_464 3.153(7)
Cs2 O12 . 2_566 3.135(10)
Se1 O4 . . 1.681(7)
Se1 O5 . . 1.688(7)
Se1 O7 . 1_465 1.687(7)
Se2 O3 . . 1.677(7)
Se2 O6 . . 1.688(6)
Se2 O11 . 2_656 1.684(8)
Se3 O2 . . 1.669(6)
Se3 O8 . . 1.670(7)
Se3 O12 . 2_657 1.682(9)
Se4 O1 . . 1.678(7)
Se4 O9 . . 1.708(7)
Se4 O10 . 1_465 1.688(7)
Zn1 O2 . . 1.978(6)
Zn1 O3 . . 1.981(6)
Zn1 O7 . . 1.945(8)
Zn1 O10 . . 1.945(8)
Zn2 O4 . . 1.946(8)
Zn2 O8 . . 1.959(6)
Zn2 O9 . . 1.942(9)
Zn2 O12 . . 1.952(9)
Zn3 O1 . . 1.956(7)
Zn3 O5 . . 1.947(9)
Zn3 O6 . . 1.971(6)
Zn3 O11 . . 1.965(7)
