#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210808.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_2210808
loop_
_publ_author_name
'Schmidt, Gregory R.'
'Reynard, Jacqueline'
'Yang, Hexiong'
'Robert T. Downs'
_publ_section_title
;
Tychite, Na₆Mg₂(SO₄)(CO₃)₄: structure analysis and Raman spectroscopic
data
;
_journal_coeditor_code           WM2032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i207
_journal_page_last               i209
_journal_paper_doi               10.1107/S160053680603491X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na6 Mg2 (S O4) (C O3)4'
_chemical_formula_structural     'Na6 Mg2 (S O4) (C O3)4'
_chemical_formula_sum            'C4 Mg2 Na6 O16 S'
_chemical_formula_weight         522.66
_chemical_name_common            Tychite
_chemical_name_systematic
;
hexasodium dimagnesium sulfate tetracarbonate
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9038(2)
_cell_length_b                   13.9038(2)
_cell_length_c                   13.9038(2)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.6
_cell_measurement_theta_min      2.5
_cell_volume                     2687.82(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12979
_diffrn_reflns_theta_full        36.59
_diffrn_reflns_theta_max         36.59
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.393
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0233
_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)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                505
_reflns_number_total             570
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2032.cif
_cod_original_sg_symbol_Hall     '-F 2uv 2vw'
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               2210808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'-x+1/4, y, -z+1/4'
'x, -y+1/4, -z+1/4'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, z, x'
'-y+1/4, z, -x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x, -y+3/4, -z+3/4'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1/2, -x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, z, x+1/2'
'-y+3/4, z, -x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+3/4, x'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'-x, y-1/4, z-1/4'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z, -x'
'y-1/4, -z, x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'x-1/4, -y+1/2, z+1/4'
'-x, y+1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z+1/2, x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'x+1/4, -y, z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z, x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'x+1/4, -y+1/2, z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z+1/2, x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z+1/4, -x'
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_refinement_flags
_atom_site_occupancy
S S 0.1250 0.1250 0.1250 0.01191(15) Uani d S 1
Mg Mg 1.0000 0.5000 0.0000 0.00903(15) Uani d S 1
C C 1.03207(5) 0.71793(5) 0.03207(5) 0.0087(2) Uani d S 1
Na Na 0.34379(4) 0.1250 0.1250 0.01915(16) Uani d S 1
O O1 0.26626(4) 0.22529(4) 0.35333(4) 0.01226(14) Uani d . 1
O O2 0.06362(4) 0.06362(4) 0.06362(4) 0.0195(2) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 S O2 2 . 109.5
O2 S O2 2 3 109.5
O2 S O2 . 3 109.5
O2 S O2 2 4 109.5
O2 S O2 . 4 109.5
O2 S O2 3 4 109.5
O1 Mg O1 90_655 58_665 94.20(2)
O1 Mg O1 90_655 62_655 94.20(2)
O1 Mg O1 58_665 62_655 94.20(2)
O1 Mg O1 90_655 14_654 85.80(2)
O1 Mg O1 58_665 14_654 85.80(2)
O1 Mg O1 62_655 14_654 180.00(3)
O1 Mg O1 90_655 10_655 85.80(2)
O1 Mg O1 58_665 10_655 180.00(3)
O1 Mg O1 62_655 10_655 85.80(2)
O1 Mg O1 14_654 10_655 94.20(2)
O1 Mg O1 90_655 42 180.0
O1 Mg O1 58_665 42 85.80(2)
O1 Mg O1 62_655 42 85.80(2)
O1 Mg O1 14_654 42 94.20(2)
O1 Mg O1 10_655 42 94.20(2)
O1 C O1 56_665 51_665 119.993(2)
O1 C O1 56_665 58_665 119.993(2)
O1 C O1 51_665 58_665 119.993(2)
O1 Na O1 84 94 80.27(3)
O1 Na O1 84 5 72.25(2)
O1 Na O1 94 5 102.758(16)
O1 Na O1 84 6 102.757(16)
O1 Na O1 94 6 72.25(2)
O1 Na O1 5 6 173.70(3)
O1 Na O2 84 2 158.180(15)
O1 Na O2 94 2 114.24(3)
O1 Na O2 5 2 88.136(16)
O1 Na O2 6 2 97.396(17)
O1 Na O2 84 3 114.24(3)
O1 Na O2 94 3 158.180(15)
O1 Na O2 5 3 97.396(17)
O1 Na O2 6 3 88.136(16)
O2 Na O2 2 3 57.75(5)
C O1 Mg 75_465 14_655 132.27(5)
C O1 Na 75_465 78 117.29(3)
Mg O1 Na 14_655 78 94.096(19)
C O1 Na 75_465 9 116.85(6)
Mg O1 Na 14_655 9 93.49(2)
Na O1 Na 78 9 94.57(2)
S O2 Na . 10 96.39(2)
S O2 Na . 2 96.39(2)
Na O2 Na 10 2 118.778(9)
S O2 Na . 6 96.39(2)
Na O2 Na 10 6 118.778(9)
Na O2 Na 2 6 118.778(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S O2 2 1.4782(10)
S O2 . 1.4782(10)
S O2 3 1.4782(10)
S O2 4 1.4782(10)
S Na 5 3.0421(5)
S Na . 3.0421(5)
S Na 9 3.0421(5)
S Na 10 3.0421(5)
S Na 2 3.0421(5)
S Na 6 3.0421(5)
Mg O1 90_655 2.0804(5)
Mg O1 58_665 2.0804(5)
Mg O1 62_655 2.0804(5)
Mg O1 14_654 2.0804(5)
Mg O1 10_655 2.0804(5)
Mg O1 42 2.0804(5)
Mg Na 21_654 3.2799(3)
Mg Na 53_665 3.2799(3)
Mg Na 5_655 3.2799(3)
Mg Na 85_655 3.2799(3)
Mg Na 37 3.2799(3)
Mg Na 69_655 3.2799(3)
C O1 56_665 1.2857(5)
C O1 51_665 1.2857(5)
C O1 58_665 1.2857(5)
Na O1 84 2.3915(7)
Na O1 94 2.3915(7)
Na O1 5 2.4124(5)
Na O1 6 2.4124(5)
Na O2 2 2.4994(5)
Na O2 3 2.4994(5)
Na Mg 40_455 3.2799(3)
Na Mg 37_445 3.2799(3)
Na Na 94 3.52969(14)
Na Na 78 3.52969(14)
Na Na 89 3.52969(14)
