#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:07:25 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020805
loop_
_publ_author_name
'Kamburov, Stoyan'
'Schmidt, Horst'
'Voigt, Wolfgang'
'Balarew, Christo'
_publ_section_title
;
 Crystal structures of sodium magnesium selenate decahydrate,
 Na₂Mg(SeO₄)₂·10H₂O, a new selenate salt, and sodium
 magnesium selenate dihydrate, Na₂Mg(SeO₄)₂·2H₂O
;
_journal_coeditor_code           KU3198
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              582
_journal_page_last               587
_journal_paper_doi               10.1107/S2053229617009330
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Na2 Mg (Se O4)2, 2H2 O'
_chemical_formula_moiety         'Mg Na2 O8 Se2, 2(H2 O)'
_chemical_formula_sum            'H4 Mg Na2 O10 Se2'
_chemical_formula_weight         392.24
_chemical_name_systematic        'Disodium  magnesium bis(selenate) dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                108.36(6)
_cell_angle_beta                 99.07(5)
_cell_angle_gamma                106.63(6)
_cell_formula_units_Z            1
_cell_length_a                   5.556(4)
_cell_length_b                   5.923(4)
_cell_length_c                   7.224(5)
_cell_measurement_reflns_used    3582
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.97
_cell_volume                     208.0(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         3.883
_exptl_absorpt_coefficient_mu    9.12
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens & Hamilton, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_description       prism
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0321
_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/[σ²(Fo²)+(0.0149P)²+1.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                782
_reflns_number_total             864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ku3198sup1.cif
_cod_data_source_block           Mg_SeO4_Na2_SeO4_2H2O
_cod_database_code               2020805
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Se Se1 0.33844(11) 0.16724(12) 0.25986(9) 0.0128(2) Uani d 1
Mg Mg1 0.0000 0.5000 0.5000 0.0138(6) Uani d 1
O O5 -0.0653(9) 0.5420(10) 0.2307(7) 0.0160(9) Uani d 1
O O4 0.2829(8) -0.1330(8) 0.1244(7) 0.0176(9) Uani d 1
O O2 0.1053(8) 0.1752(9) 0.3768(7) 0.0183(9) Uani d 1
O O3 0.3541(8) 0.3371(9) 0.1210(7) 0.0182(9) Uani d 1
O O1 0.6138(8) 0.2620(9) 0.4357(7) 0.0189(9) Uani d 1
Na Na1 0.6657(5) 0.7902(5) 0.2476(4) 0.0234(6) Uani d 1
H H5A 0.06(2) 0.63(2) 0.210(15) 0.04(3) Uiso d 1
H H5B -0.125(16) 0.412(18) 0.133(14) 0.03(2) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
20 30 20 0.0523
20 -18 30 0.0473
9 12 -30 0.0388
-2 0 30 0.0363
6 -17 30 0.0387
-30 0 14 0.0704
-21 20 -30 0.0437
-30 22 -4 0.0655
6 -30 13 0.0484
3 -29 -30 0.0499
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_3
_geom_angle
O3 Se1 O4 . . 111.7(2)
O3 Se1 O1 . . 112.7(2)
O4 Se1 O1 . . 105.0(2)
O3 Se1 O2 . . 112.0(2)
O4 Se1 O2 . . 107.9(2)
O1 Se1 O2 . . 107.2(2)
O3 Se1 Na1 . 1_545 122.77(17)
O4 Se1 Na1 . 1_545 45.27(17)
O1 Se1 Na1 . 1_545 60.10(18)
O2 Se1 Na1 . 1_545 124.52(17)
O3 Se1 Na1 . 2_666 141.16(18)
O4 Se1 Na1 . 2_666 106.91(18)
O1 Se1 Na1 . 2_666 59.32(17)
O2 Se1 Na1 . 2_666 49.60(17)
Na1 Se1 Na1 1_545 2_666 87.86(9)
O5 Mg1 O5 . 2_566 180.0(3)
O5 Mg1 O1 . 2_666 87.64(19)
O5 Mg1 O1 2_566 2_666 92.36(19)
O5 Mg1 O1 . 1_455 92.36(19)
O5 Mg1 O1 2_566 1_455 87.64(19)
O1 Mg1 O1 2_666 1_455 180.0
O5 Mg1 O2 . 2_566 87.59(19)
O5 Mg1 O2 2_566 2_566 92.41(19)
O1 Mg1 O2 2_666 2_566 90.13(19)
O1 Mg1 O2 1_455 2_566 89.87(19)
O5 Mg1 O2 . . 92.41(19)
O5 Mg1 O2 2_566 . 87.59(19)
O1 Mg1 O2 2_666 . 89.87(19)
O1 Mg1 O2 1_455 . 90.13(19)
O2 Mg1 O2 2_566 . 180.0
O5 Mg1 Na1 . 2_666 139.98(14)
O5 Mg1 Na1 2_566 2_666 40.02(14)
O1 Mg1 Na1 2_666 2_666 79.00(14)
O1 Mg1 Na1 1_455 2_666 101.00(14)
O2 Mg1 Na1 2_566 2_666 129.49(14)
O2 Mg1 Na1 . 2_666 50.51(14)
O5 Mg1 Na1 . 1_455 40.02(14)
O5 Mg1 Na1 2_566 1_455 139.98(14)
O1 Mg1 Na1 2_666 1_455 101.00(14)
O1 Mg1 Na1 1_455 1_455 79.00(14)
O2 Mg1 Na1 2_566 1_455 50.51(14)
O2 Mg1 Na1 . 1_455 129.49(14)
Na1 Mg1 Na1 2_666 1_455 180.00(8)
O5 Mg1 Na1 . 2_676 88.22(17)
O5 Mg1 Na1 2_566 2_676 91.78(17)
O1 Mg1 Na1 2_666 2_676 47.87(15)
O1 Mg1 Na1 1_455 2_676 132.13(15)
O2 Mg1 Na1 2_566 2_676 42.31(13)
O2 Mg1 Na1 . 2_676 137.69(13)
Na1 Mg1 Na1 2_666 2_676 108.80(11)
Na1 Mg1 Na1 1_455 2_676 71.20(11)
O5 Mg1 Na1 . 1_445 91.78(17)
O5 Mg1 Na1 2_566 1_445 88.22(17)
O1 Mg1 Na1 2_666 1_445 132.13(15)
O1 Mg1 Na1 1_455 1_445 47.87(15)
O2 Mg1 Na1 2_566 1_445 137.69(13)
O2 Mg1 Na1 . 1_445 42.31(13)
Na1 Mg1 Na1 2_666 1_445 71.20(11)
Na1 Mg1 Na1 1_455 1_445 108.80(11)
Na1 Mg1 Na1 2_676 1_445 180.0
Mg1 O5 Na1 . 1_455 106.6(2)
Se1 O4 Na1 . 1_545 105.5(2)
Se1 O2 Mg1 . . 125.5(2)
Se1 O2 Na1 . 1_445 120.8(2)
Mg1 O2 Na1 . 1_445 104.18(18)
Se1 O2 Na1 . 2_666 102.8(2)
Mg1 O2 Na1 . 2_666 92.28(18)
Na1 O2 Na1 1_445 2_666 105.45(18)
Se1 O3 Na1 . 2_665 129.3(3)
Se1 O3 Na1 . . 122.3(2)
Na1 O3 Na1 2_665 . 98.95(19)
Se1 O1 Mg1 . 1_655 137.0(3)
Se1 O1 Na1 . 1_545 89.4(2)
Mg1 O1 Na1 1_655 1_545 98.82(18)
Se1 O1 Na1 . 2_666 92.55(19)
Mg1 O1 Na1 1_655 2_666 124.2(2)
Na1 O1 Na1 1_545 2_666 106.92(16)
O5 Na1 O4 1_655 1_565 153.0(2)
O5 Na1 O3 1_655 2_665 81.18(18)
O4 Na1 O3 1_565 2_665 79.65(17)
O5 Na1 O3 1_655 . 74.98(18)
O4 Na1 O3 1_565 . 83.35(18)
O3 Na1 O3 2_665 . 81.05(19)
O5 Na1 O2 1_655 1_665 84.57(19)
O4 Na1 O2 1_565 1_665 116.24(19)
O3 Na1 O2 2_665 1_665 96.15(19)
O3 Na1 O2 . 1_665 159.56(18)
O5 Na1 O2 1_655 2_666 68.51(17)
O4 Na1 O2 1_565 2_666 131.32(18)
O3 Na1 O2 2_665 2_666 148.83(17)
O3 Na1 O2 . 2_666 97.35(18)
O2 Na1 O2 1_665 2_666 74.55(18)
O5 Na1 O1 1_655 1_565 147.3(2)
O4 Na1 O1 1_565 1_565 59.56(16)
O3 Na1 O1 2_665 1_565 116.08(17)
O3 Na1 O1 . 1_565 132.60(17)
O2 Na1 O1 1_665 1_565 66.79(16)
O2 Na1 O1 2_666 1_565 88.01(17)
O5 Na1 O1 1_655 2_666 107.89(17)
O4 Na1 O1 1_565 2_666 79.80(16)
O3 Na1 O1 2_665 2_666 147.73(18)
O3 Na1 O1 . 2_666 72.08(16)
O2 Na1 O1 1_665 2_666 115.23(18)
O2 Na1 O1 2_666 2_666 55.05(14)
O1 Na1 O1 1_565 2_666 73.08(16)
O5 Na1 Se1 1_655 1_565 174.58(16)
O4 Na1 Se1 1_565 1_565 29.24(12)
O3 Na1 Se1 2_665 1_565 96.43(14)
O3 Na1 Se1 . 1_565 109.55(14)
O2 Na1 Se1 1_665 1_565 90.87(14)
O2 Na1 Se1 2_666 1_565 113.11(14)
O1 Na1 Se1 1_565 1_565 30.48(10)
O1 Na1 Se1 2_666 1_565 76.71(11)
O5 Na1 Se1 1_655 2_666 90.95(14)
O4 Na1 Se1 1_565 2_666 104.52(15)
O3 Na1 Se1 2_665 2_666 168.06(15)
O3 Na1 Se1 . 2_666 88.26(15)
O2 Na1 Se1 1_665 2_666 92.01(15)
O2 Na1 Se1 2_666 2_666 27.59(9)
O1 Na1 Se1 1_565 2_666 75.20(13)
O1 Na1 Se1 2_666 2_666 28.13(9)
Se1 Na1 Se1 1_565 2_666 92.14(9)
O5 Na1 Mg1 1_655 1_655 33.40(12)
O4 Na1 Mg1 1_565 1_655 152.72(15)
O3 Na1 Mg1 2_665 1_655 114.13(14)
O3 Na1 Mg1 . 1_655 76.21(14)
O2 Na1 Mg1 1_665 1_655 86.70(14)
O2 Na1 Mg1 2_666 1_655 37.21(10)
O1 Na1 Mg1 1_565 1_655 124.80(14)
O1 Na1 Mg1 2_666 1_655 76.85(11)
Se1 Na1 Mg1 1_565 1_655 149.43(10)
Se1 Na1 Mg1 2_666 1_655 57.55(6)
O5 Na1 Mg1 1_655 1_665 116.97(16)
O4 Na1 Mg1 1_565 1_665 87.17(15)
O3 Na1 Mg1 2_665 1_665 108.15(15)
O3 Na1 Mg1 . 1_665 165.42(14)
O2 Na1 Mg1 1_665 1_665 33.51(11)
O2 Na1 Mg1 2_666 1_665 80.66(14)
O1 Na1 Mg1 1_565 1_665 33.31(10)
O1 Na1 Mg1 2_666 1_665 95.37(13)
Se1 Na1 Mg1 1_565 1_665 59.05(8)
Se1 Na1 Mg1 2_666 1_665 83.40(10)
Mg1 Na1 Mg1 1_655 1_665 108.80(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Se1 O3 . 1.625(4)
Se1 O4 . 1.646(5)
Se1 O1 . 1.648(5)
Se1 O2 . 1.658(4)
Mg1 O5 . 2.028(5)
Mg1 O5 2_566 2.028(5)
Mg1 O1 2_666 2.086(5)
Mg1 O1 1_455 2.086(5)
Mg1 O2 2_566 2.137(5)
Mg1 O2 . 2.137(5)
O5 Na1 1_455 2.369(5)
O4 Na1 1_545 2.395(5)
O2 Na1 1_445 2.605(6)
O2 Na1 2_666 2.727(6)
O3 Na1 2_665 2.503(6)
O3 Na1 . 2.516(6)
O1 Mg1 1_655 2.086(5)
O1 Na1 1_545 2.816(6)
O1 Na1 2_666 3.006(6)
Na1 O5 1_655 2.369(5)
Na1 O4 1_565 2.395(5)
Na1 O3 2_665 2.503(6)
Na1 O2 1_665 2.605(6)
Na1 O2 2_666 2.727(6)
Na1 O1 1_565 2.816(6)
Na1 O1 2_666 3.006(6)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5B O4 2 0.80(10) 1.92(10) 2.709(7) 171(8)
O5 H5A O4 1_565 0.81(11) 1.93(11) 2.703(7) 161(9)

_cod_database_fobs_code 2020805
