#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/38/2203846.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_2203846
loop_
_publ_author_name
'Anissa, Haj Abdallah'
'Brahim, Ayed'
'Amor, Haddad'
_publ_section_title
;
NaMg₄(AsO₄)₃
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i77
_journal_page_last               i79
_journal_paper_doi               10.1107/S1600536804012772
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Na Mg4 (As O4)3'
_chemical_formula_structural     'Na Mg4 (As O4)3'
_chemical_formula_sum            'As3 Mg4 Na O12'
_chemical_formula_weight         536.96
_chemical_name_common            'Na Mg4 (As O4)3'
_chemical_name_systematic
;
Sodium tetramagnesium tris(arsenate)
;
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8170(10)
_cell_length_b                   6.8170(10)
_cell_length_c                   19.242(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     894.2(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_database_code_amcsd             0010433
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1111
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.553
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.488
_refine_ls_abs_structure_details 'Flack (1983), with xx Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(17)
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0194P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                500
_reflns_number_total             525
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6150.cif
_cod_database_code               2203846
_amcsd_formula_title             NaMg4(AsO4)3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z+1/4'
'-x, -y, z'
'-x, y+1/2, -z+1/4'
'-y+1/2, -x, z+3/4'
'-y, x, -z'
'y, -x, -z'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1, -z+3/4'
'-y+1, -x+1/2, z+5/4'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1, x+1/2, z+5/4'
loop_
_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
_atom_site_type_symbol
As1 0.0000 0.0000 0.0000 0.00350(18) Uani d S 1 As
As2 0.34467(8) -0.7500 0.1250 0.00424(15) Uani d S 1 As
Mg1 0.0000 -0.5000 0.02054(9) 0.0061(4) Uani d S 1 Mg
Mg2 0.7588(3) -0.7500 0.1250 0.0064(4) Uani d S 1 Mg
Na 0.5000 -0.5000 0.0000 0.0128(7) Uani d S 1 Na
O1 0.5064(4) -0.7959(4) 0.05961(13) 0.0077(6) Uani d . 1 O
O2 0.2227(4) -0.5460(4) 0.09958(12) 0.0070(5) Uani d . 1 O
O3 -0.0581(4) 0.2068(4) 0.04410(13) 0.0073(6) Uani d . 1 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As1 0.0037(2) 0.0037(2) 0.0032(3) 0.000 0.000 0.000
As2 0.0048(3) 0.0038(3) 0.0041(2) 0.000 0.000 0.0000(2)
Mg1 0.0090(9) 0.0052(9) 0.0041(7) 0.0000(8) 0.000 0.000
Mg2 0.0059(8) 0.0076(8) 0.0056(9) 0.000 0.000 0.0014(7)
Na 0.0121(10) 0.0121(10) 0.0141(15) 0.000 0.000 0.000
O1 0.0078(11) 0.0104(14) 0.0050(10) 0.0004(10) 0.0000(10) -0.0023(10)
O2 0.0096(13) 0.0026(12) 0.0089(11) 0.0013(11) -0.0022(11) 0.0000(9)
O3 0.0101(12) 0.0048(14) 0.0072(12) -0.0006(10) 0.0016(10) -0.0038(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0500 2.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 8
-2 2 8
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
_geom_angle_publ_flag
O3 As1 O3 6 7 119.81(18) n
O3 As1 O3 6 . 104.56(8) n
O3 As1 O3 7 . 104.56(8) n
O3 As1 O3 6 3 104.56(8) n
O3 As1 O3 7 3 104.56(8) n
O3 As1 O3 . 3 119.81(18) n
O2 As2 O2 2_535 . 121.14(19) n
O2 As2 O1 2_535 2_535 104.82(13) n
O2 As2 O1 . 2_535 112.38(13) n
O2 As2 O1 2_535 . 112.38(13) n
O2 As2 O1 . . 104.82(13) n
O1 As2 O1 2_535 . 99.24(18) n
O1 Mg1 O1 6_445 7_655 84.13(16) n
O1 Mg1 O3 6_445 3 105.55(11) n
O1 Mg1 O3 7_655 3 93.11(10) n
O1 Mg1 O3 6_445 1_545 93.11(10) n
O1 Mg1 O3 7_655 1_545 105.55(11) n
O3 Mg1 O3 3 1_545 154.92(16) n
O1 Mg1 O2 6_445 . 172.35(11) n
O1 Mg1 O2 7_655 . 92.80(10) n
O3 Mg1 O2 3 . 81.57(10) n
O3 Mg1 O2 1_545 . 80.93(11) n
O1 Mg1 O2 6_445 3_545 92.80(10) n
O1 Mg1 O2 7_655 3_545 172.35(11) n
O3 Mg1 O2 3 3_545 80.93(11) n
O3 Mg1 O2 1_545 3_545 81.57(10) n
O2 Mg1 O2 . 3_545 91.08(15) n
O3 Mg2 O3 2_645 1_645 103.55(17) n
O3 Mg2 O2 2_645 3_645 90.13(11) n
O3 Mg2 O2 1_645 3_645 85.57(11) n
O3 Mg2 O2 2_645 4_645 85.57(11) n
O3 Mg2 O2 1_645 4_645 90.13(11) n
O2 Mg2 O2 3_645 4_645 173.04(19) n
O3 Mg2 O1 2_645 . 165.05(12) n
O3 Mg2 O1 1_645 . 91.27(10) n
O2 Mg2 O1 3_645 . 92.98(11) n
O2 Mg2 O1 4_645 . 92.57(11) n
O3 Mg2 O1 2_645 2_535 91.27(10) n
O3 Mg2 O1 1_645 2_535 165.05(12) n
O2 Mg2 O1 3_645 2_535 92.57(11) n
O2 Mg2 O1 4_645 2_535 92.98(11) n
O1 Mg2 O1 . 2_535 74.00(15) n
O1 Na O1 7_655 3_645 104.14(6) n
O1 Na O1 7_655 6_545 120.77(12) n
O1 Na O1 3_645 6_545 104.14(6) n
O1 Na O1 7_655 . 104.14(6) n
O1 Na O1 3_645 . 120.77(12) n
O1 Na O1 6_545 . 104.14(6) n
O1 Na O2 7_655 3_645 163.33(8) n
O1 Na O2 3_645 3_645 64.10(8) n
O1 Na O2 6_545 3_645 74.98(8) n
O1 Na O2 . 3_645 74.81(8) n
O1 Na O2 7_655 . 74.98(8) n
O1 Na O2 3_645 . 74.81(8) n
O1 Na O2 6_545 . 163.33(8) n
O1 Na O2 . . 64.10(8) n
O2 Na O2 3_645 . 90.01(11) n
O1 Na O2 7_655 6_545 74.81(8) n
O1 Na O2 3_645 6_545 163.33(8) n
O1 Na O2 6_545 6_545 64.10(8) n
O1 Na O2 . 6_545 74.98(8) n
O2 Na O2 3_645 6_545 120.00(6) n
O2 Na O2 . 6_545 120.00(6) n
O1 Na O2 7_655 7_655 64.10(8) n
O1 Na O2 3_645 7_655 74.98(8) n
O1 Na O2 6_545 7_655 74.81(8) n
O1 Na O2 . 7_655 163.33(8) n
O2 Na O2 3_645 7_655 120.00(6) n
O2 Na O2 . 7_655 120.00(6) n
O2 Na O2 6_545 7_655 90.01(11) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As1 O3 6 1.692(3) y
As1 O3 7 1.692(3) n
As1 O3 . 1.692(3) n
As1 O3 3 1.692(3) n
As2 O2 2_535 1.693(2) y
As2 O2 . 1.693(2) n
As2 O1 2_535 1.702(3) y
As2 O1 . 1.702(3) n
Mg1 O1 6_445 2.078(3) y
Mg1 O1 7_655 2.078(3) n
Mg1 O3 3 2.088(3) y
Mg1 O3 1_545 2.088(3) n
Mg1 O2 . 2.171(3) y
Mg1 O2 3_545 2.171(3) n
Mg2 O3 2_645 2.017(3) y
Mg2 O3 1_645 2.017(3) n
Mg2 O2 3_645 2.080(3) y
Mg2 O2 4_645 2.080(3) n
Mg2 O1 . 2.154(3) y
Mg2 O1 2_535 2.154(3) n
Na O1 7_655 2.321(3) y
Na O1 3_645 2.321(3) n
Na O1 6_545 2.321(3) n
Na O1 . 2.321(3) n
Na O2 3_645 2.710(3) y
Na O2 . 2.710(3) n
Na O2 6_545 2.710(3) n
Na O2 7_655 2.710(3) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010433
