Tychite, Na~6~Mg~2~(SO~4~)(CO~3~)~4~: structure analysis and Raman spectroscopic data
Schmidt, Gregory R.; Reynard, Jacqueline; Yang, Hexiong; Robert T. Downs; Acta Crystallographica, Section E 62 (2006) i207–i209; doi:10.1107/S160053680603491X

data_2210808
_publ_section_title
;
Tychite, Na~6~Mg~2~(SO~4~)(CO~3~)~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       '\f and \w'
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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