#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:35:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179978 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027217
loop_
_publ_author_name
'Distler, Anne'
'Lohse, Douglas L.'
'Sevov, Slavi C.'
_publ_section_title
;
 Chains, planes, and tunnels of metal diphosphonates: synthesis,
 structure, and characterization of Na3Co(O3PCH2PO3)(OH),
 Na3Mg(O3PCH2PO3)F·H2O, Na2Co(O3PCH2PO3)·H2O,
 NaCo2(O3PCH2CH2CH2PO3)(OH), and Co2(O3PCH2PO3)(H2O)
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1805
_journal_paper_doi               10.1039/a809671f
_journal_year                    1999
_chemical_formula_sum            'C H4 F Mg Na3 O7 P2'
_chemical_formula_weight         302.26
_chemical_name_common            'sodium-magnesium methylene diphosphonate'
_chemical_name_systematic
;
Na3Mg(O3PCH2PO3)(F)*2H2O
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.996(2)
_cell_length_b                   7.1516(7)
_cell_length_c                   8.100(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     406.17(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    SHELXTL-V5.0
_computing_publication_material  SHELXTL-V5.0
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            778
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '2 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   Xabs
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_description       bar
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0998
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          566
_reflns_number_total             778
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809671fsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7027217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mg Mg 0.0000 0.0000 0.0000 0.0102(4) Uani 1 d S
P1 P 0.6254(2) 0.2500 0.7453(2) 0.0095(4) Uani 1 d S
P2 P 0.7780(2) 0.2500 0.1729(2) 0.0091(4) Uani 1 d S
Na1 Na 0.3887(3) 0.2500 0.2584(3) 0.0166(6) Uani 1 d S
Na2 Na 0.2046(2) 0.0115(3) 0.4809(2) 0.0196(5) Uani 1 d .
O1 O 0.6968(6) 0.2500 0.3086(5) 0.0146(10) Uani 1 d S
F F 0.1022(4) 0.2500 0.0163(4) 0.0139(8) Uani 1 d S
O3 O 0.7405(4) 0.0723(4) 0.7668(3) 0.0117(7) Uani 1 d .
O4 O 0.8956(4) 0.0750(4) 0.1909(4) 0.0125(7) Uani 1 d .
O5 O 0.4385(6) 0.2500 0.5619(5) 0.0154(10) Uani 1 d S
C C 0.5708(8) 0.2500 -0.0614(8) 0.0104(13) Uani 1 d S
O6 O 0.1012(7) 0.2500 0.6464(7) 0.0242(11) Uani 1 d S
H1 H 0.4987(55) 0.1311(58) -0.0756(53) 0.014(11) Uiso 1 d .
H2 H 0.1158(72) 0.1586(77) 0.7249(65) 0.045(17) Uiso 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F Mg F 180.0 3 .
F Mg O3 92.06(12) 3 3_656
F Mg O3 87.94(12) . 3_656
F Mg O3 87.94(12) 3 1_454
F Mg O3 92.06(12) . 1_454
O3 Mg O3 180.0 3_656 1_454
F Mg O4 88.99(12) 3 1_455
F Mg O4 91.01(12) . 1_455
O3 Mg O4 88.38(10) 3_656 1_455
O3 Mg O4 91.62(10) 1_454 1_455
F Mg O4 91.01(12) 3 3_655
F Mg O4 88.99(12) . 3_655
O3 Mg O4 91.62(10) 3_656 3_655
O3 Mg O4 88.38(10) 1_454 3_655
O4 Mg O4 180.0 1_455 3_655
F Mg Na1 39.19(9) 3 3
F Mg Na1 140.81(9) . 3
O3 Mg Na1 131.23(8) 3_656 3
O3 Mg Na1 48.77(8) 1_454 3
O4 Mg Na1 91.05(8) 1_455 3
O4 Mg Na1 88.95(8) 3_655 3
F Mg Na1 140.81(9) 3 .
F Mg Na1 39.19(9) . .
O3 Mg Na1 48.77(8) 3_656 .
O3 Mg Na1 131.23(8) 1_454 .
O4 Mg Na1 88.95(8) 1_455 .
O4 Mg Na1 91.05(8) 3_655 .
Na1 Mg Na1 180.0 3 .
F Mg Na2 86.86(10) 3 3
F Mg Na2 93.14(10) . 3
O3 Mg Na2 138.20(7) 3_656 3
O3 Mg Na2 41.80(7) 1_454 3
O4 Mg Na2 133.32(8) 1_455 3
O4 Mg Na2 46.68(8) 3_655 3
Na1 Mg Na2 58.57(5) 3 3
Na1 Mg Na2 121.44(5) . 3
F Mg Na2 93.14(10) 3 .
F Mg Na2 86.86(10) . .
O3 Mg Na2 41.80(7) 3_656 .
O3 Mg Na2 138.20(8) 1_454 .
O4 Mg Na2 46.68(8) 1_455 .
O4 Mg Na2 133.32(8) 3_655 .
Na1 Mg Na2 121.43(5) 3 .
Na1 Mg Na2 58.56(5) . .
Na2 Mg Na2 180.0 3 .
F Mg Mg 23.09(9) 3 2_545
F Mg Mg 156.91(9) . 2_545
O3 Mg Mg 75.68(7) 3_656 2_545
O3 Mg Mg 104.32(7) 1_454 2_545
O4 Mg Mg 104.45(8) 1_455 2_545
O4 Mg Mg 75.55(8) 3_655 2_545
Na1 Mg Mg 57.35(2) 3 2_545
Na1 Mg Mg 122.65(2) . 2_545
Na2 Mg Mg 88.62(3) 3 2_545
Na2 Mg Mg 91.38(3) . 2_545
F Mg Mg 156.91(9) 3 2
F Mg Mg 23.09(9) . 2
O3 Mg Mg 104.32(7) 3_656 2
O3 Mg Mg 75.68(7) 1_454 2
O4 Mg Mg 75.55(8) 1_455 2
O4 Mg Mg 104.45(8) 3_655 2
Na1 Mg Mg 122.65(2) 3 2
Na1 Mg Mg 57.35(2) . 2
Na2 Mg Mg 91.37(3) 3 2
Na2 Mg Mg 88.62(3) . 2
Mg Mg Mg 180.0 2_545 2
O5 P1 O3 111.52(13) . .
O5 P1 O3 111.52(13) . 4_565
O3 P1 O3 112.4(2) . 4_565
O5 P1 C 108.2(2) . 1_556
O3 P1 C 106.44(15) . 1_556
O3 P1 C 106.44(15) 4_565 1_556
O5 P1 Na2 86.08(14) . 3_656
O3 P1 Na2 38.15(11) . 3_656
O3 P1 Na2 98.41(12) 4_565 3_656
C P1 Na2 143.60(7) 1_556 3_656
O5 P1 Na2 86.08(14) . 2_656
O3 P1 Na2 98.41(12) . 2_656
O3 P1 Na2 38.14(11) 4_565 2_656
C P1 Na2 143.60(7) 1_556 2_656
Na2 P1 Na2 68.29(7) 3_656 2_656
O5 P1 F 155.8(2) . 1_656
O3 P1 F 59.60(11) . 1_656
O3 P1 F 59.60(11) 4_565 1_656
C P1 F 96.0(2) 1_556 1_656
Na2 P1 F 74.01(6) 3_656 1_656
Na2 P1 F 74.01(6) 2_656 1_656
O5 P1 O4 148.81(13) . 4_566
O3 P1 O4 98.23(12) . 4_566
O3 P1 O4 62.40(12) 4_565 4_566
C P1 O4 52.0(2) 1_556 4_566
Na2 P1 O4 124.50(7) 3_656 4_566
Na2 P1 O4 99.01(6) 2_656 4_566
F P1 O4 50.95(7) 1_656 4_566
O5 P1 O4 148.81(13) . 1_556
O3 P1 O4 62.40(12) . 1_556
O3 P1 O4 98.23(12) 4_565 1_556
C P1 O4 52.0(2) 1_556 1_556
Na2 P1 O4 99.01(6) 3_656 1_556
Na2 P1 O4 124.50(7) 2_656 1_556
F P1 O4 50.95(7) 1_656 1_556
O4 P1 O4 42.81(10) 4_566 1_556
O5 P1 Na2 35.39(9) . .
O3 P1 Na2 90.81(11) . .
O3 P1 Na2 146.73(12) 4_565 .
C P1 Na2 88.2(2) 1_556 .
Na2 P1 Na2 85.13(5) 3_656 .
Na2 P1 Na2 118.07(5) 2_656 .
F P1 Na2 150.12(3) 1_656 .
O4 P1 Na2 140.10(7) 4_566 .
O4 P1 Na2 113.96(6) 1_556 .
O5 P1 Na2 35.39(9) . 4_565
O3 P1 Na2 146.74(12) . 4_565
O3 P1 Na2 90.81(11) 4_565 4_565
C P1 Na2 88.2(2) 1_556 4_565
Na2 P1 Na2 118.07(5) 3_656 4_565
Na2 P1 Na2 85.13(5) 2_656 4_565
F P1 Na2 150.12(3) 1_656 4_565
O4 P1 Na2 113.96(6) 4_566 4_565
O4 P1 Na2 140.10(7) 1_556 4_565
Na2 P1 Na2 59.30(6) . 4_565
O5 P1 Na1 31.0(2) . .
O3 P1 Na1 95.70(11) . .
O3 P1 Na1 95.70(11) 4_565 .
C P1 Na1 139.2(2) 1_556 .
Na2 P1 Na1 61.13(5) 3_656 .
Na2 P1 Na1 61.13(5) 2_656 .
F P1 Na1 124.87(8) 1_656 .
O4 P1 Na1 157.31(5) 4_566 .
O4 P1 Na1 157.31(5) 1_556 .
Na2 P1 Na1 57.04(5) . .
Na2 P1 Na1 57.04(5) 4_565 .
O1 P2 O4 112.79(13) . .
O1 P2 O4 112.79(13) . 4_565
O4 P2 O4 109.8(2) . 4_565
O1 P2 C 105.2(2) . .
O4 P2 C 107.96(15) . .
O4 P2 C 107.96(15) 4_565 .
O1 P2 Na2 41.29(8) . 2_656
O4 P2 Na2 127.35(12) . 2_656
O4 P2 Na2 71.58(11) 4_565 2_656
C P2 Na2 121.9(2) . 2_656
O1 P2 Na2 41.29(8) . 3_656
O4 P2 Na2 71.58(11) . 3_656
O4 P2 Na2 127.35(12) 4_565 3_656
C P2 Na2 121.9(2) . 3_656
Na2 P2 Na2 68.64(7) 2_656 3_656
O1 P2 F 159.9(2) . 1_655
O4 P2 F 59.34(11) . 1_655
O4 P2 F 59.34(11) 4_565 1_655
C P2 F 94.9(2) . 1_655
Na2 P2 F 125.97(6) 2_656 1_655
Na2 P2 F 125.97(6) 3_656 1_655
F Na1 O5 121.9(2) . .
F Na1 O1 137.0(2) . .
O5 Na1 O1 101.0(2) . .
F Na1 O3 73.27(8) . 3_656
O5 Na1 O3 86.53(9) . 3_656
O1 Na1 O3 112.42(8) . 3_656
F Na1 O3 73.27(8) . 2_656
O5 Na1 O3 86.53(9) . 2_656
O1 Na1 O3 112.42(8) . 2_656
O3 Na1 O3 135.1(2) 3_656 2_656
F Na1 Na2 86.55(10) . .
O5 Na1 Na2 46.17(8) . .
O1 Na1 Na2 128.76(10) . .
O3 Na1 Na2 44.81(7) 3_656 .
O3 Na1 Na2 104.29(10) 2_656 .
F Na1 Na2 86.55(10) . 4_565
O5 Na1 Na2 46.17(8) . 4_565
O1 Na1 Na2 128.76(10) . 4_565
O3 Na1 Na2 104.29(10) 3_656 4_565
O3 Na1 Na2 44.81(7) 2_656 4_565
Na2 Na1 Na2 62.30(7) . 4_565
F Na1 Mg 34.19(3) . .
O5 Na1 Mg 107.70(11) . .
O1 Na1 Mg 135.43(9) . .
O3 Na1 Mg 39.09(6) 3_656 .
O3 Na1 Mg 102.78(9) 2_656 .
Na2 Na1 Mg 62.40(5) . .
Na2 Na1 Mg 95.44(7) 4_565 .
F Na1 Mg 34.19(3) . 2
O5 Na1 Mg 107.70(11) . 2
O1 Na1 Mg 135.43(9) . 2
O3 Na1 Mg 102.78(9) 3_656 2
O3 Na1 Mg 39.09(6) 2_656 2
Na2 Na1 Mg 95.44(7) . 2
Na2 Na1 Mg 62.40(5) 4_565 2
Mg Na1 Mg 65.30(5) . 2
F Na1 Na2 145.23(5) . 2_656
O5 Na1 Na2 73.59(10) . 2_656
O1 Na1 Na2 43.68(7) . 2_656
O3 Na1 Na2 141.42(10) 3_656 2_656
O3 Na1 Na2 77.35(7) 2_656 2_656
Na2 Na1 Na2 118.85(7) . 2_656
Na2 Na1 Na2 85.55(6) 4_565 2_656
Mg Na1 Na2 178.70(8) . 2_656
Mg Na1 Na2 114.56(3) 2 2_656
F Na1 Na2 145.23(5) . 3_656
O5 Na1 Na2 73.59(10) . 3_656
O1 Na1 Na2 43.68(7) . 3_656
O3 Na1 Na2 77.35(7) 3_656 3_656
O3 Na1 Na2 141.42(10) 2_656 3_656
Na2 Na1 Na2 85.55(6) . 3_656
Na2 Na1 Na2 118.85(7) 4_565 3_656
Mg Na1 Na2 114.56(3) . 3_656
Mg Na1 Na2 178.70(8) 2 3_656
Na2 Na1 Na2 65.55(7) 2_656 3_656
F Na1 P1 141.86(12) . .
O5 Na1 P1 19.92(11) . .
O1 Na1 P1 81.12(12) . .
O3 Na1 P1 94.10(8) 3_656 .
O3 Na1 P1 94.10(8) 2_656 .
Na2 Na1 P1 61.32(5) . .
Na2 Na1 P1 61.32(5) 4_565 .
Mg Na1 P1 123.60(6) . .
Mg Na1 P1 123.60(6) 2 .
Na2 Na1 P1 57.63(5) 2_656 .
Na2 Na1 P1 57.63(5) 3_656 .
O3 Na2 O5 88.47(12) 3_656 .
O3 Na2 O1 106.16(12) 3_656 3_656
O5 Na2 O1 114.68(13) . 3_656
O3 Na2 O4 75.38(10) 3_656 1_455
O5 Na2 O4 114.82(12) . 1_455
O1 Na2 O4 130.50(13) 3_656 1_455
O3 Na2 O6 150.59(13) 3_656 .
O5 Na2 O6 77.60(14) . .
O1 Na2 O6 103.19(12) 3_656 .
O4 Na2 O6 87.06(13) 1_455 .
O3 Na2 O6 90.20(13) 3_656 3_556
O5 Na2 O6 174.17(13) . 3_556
O1 Na2 O6 71.14(12) 3_656 3_556
O4 Na2 O6 59.36(11) 1_455 3_556
O6 Na2 O6 101.04(9) . 3_556
O3 Na2 O4 153.70(12) 3_656 3_656
O5 Na2 O4 112.90(12) . 3_656
O1 Na2 O4 51.89(10) 3_656 3_656
O4 Na2 O4 106.76(9) 1_455 3_656
O6 Na2 O4 54.11(9) . 3_656
O6 Na2 O4 70.01(11) 3_556 3_656
O3 Na2 Na1 48.99(8) 3_656 .
O5 Na2 Na1 44.06(10) . .
O1 Na2 Na1 135.42(12) 3_656 .
O4 Na2 Na1 83.78(9) 1_455 .
O6 Na2 Na1 106.55(10) . .
O6 Na2 Na1 132.27(12) 3_556 .
O4 Na2 Na1 156.10(8) 3_656 .
O3 Na2 P2 129.37(10) 3_656 3_656
O5 Na2 P2 117.60(11) . 3_656
O1 Na2 P2 24.80(9) 3_656 3_656
O4 Na2 P2 121.18(9) 1_455 3_656
O6 Na2 P2 79.90(9) . 3_656
O6 Na2 P2 67.41(10) 3_556 3_656
O4 Na2 P2 27.12(6) 3_656 3_656
Na1 Na2 P2 154.85(7) . 3_656
O3 Na2 P1 23.93(7) 3_656 3_656
O5 Na2 P1 94.55(10) . 3_656
O1 Na2 P1 82.61(10) 3_656 3_656
O4 Na2 P1 93.75(8) 1_455 3_656
O6 Na2 P1 171.64(11) . 3_656
O6 Na2 P1 86.48(10) 3_556 3_656
O4 Na2 P1 133.09(8) 3_656 3_656
Na1 Na2 P1 65.31(4) . 3_656
P2 Na2 P1 106.62(6) 3_656 3_656
O3 Na2 Na2 104.91(8) 3_656 4_565
O5 Na2 Na2 44.19(8) . 4_565
O1 Na2 Na2 141.36(8) 3_656 4_565
O4 Na2 Na2 79.54(8) 1_455 4_565
O6 Na2 Na2 47.82(8) . 4_565
O6 Na2 Na2 131.03(8) 3_556 4_565
O4 Na2 Na2 101.20(6) 3_656 4_565
Na1 Na2 Na2 58.85(4) . 4_565
P2 Na2 Na2 124.32(3) 3_656 4_565
P1 Na2 Na2 124.15(3) 3_656 4_565
O3 Na2 Mg 36.75(7) 3_656 .
O5 Na2 Mg 102.30(10) . .
O1 Na2 Mg 127.21(9) 3_656 .
O4 Na2 Mg 38.70(6) 1_455 .
O6 Na2 Mg 121.17(11) . .
O6 Na2 Mg 73.44(10) 3_556 .
O4 Na2 Mg 140.41(7) 3_656 .
Na1 Na2 Mg 59.03(5) . .
P2 Na2 Mg 138.67(6) 3_656 .
P1 Na2 Mg 57.25(4) 3_656 .
Na2 Na2 Mg 91.38(3) 4_565 .
O3 Na2 H2 170.0(11) 3_656 .
O5 Na2 H2 88.1(12) . .
O1 Na2 H2 83.8(12) 3_656 .
O4 Na2 H2 97.6(11) 1_455 .
O6 Na2 H2 19.6(11) . .
O6 Na2 H2 92.3(12) 3_556 .
O4 Na2 H2 34.9(12) 3_656 .
Na1 Na2 H2 124.0(12) . .
P2 Na2 H2 60.4(12) 3_656 .
P1 Na2 H2 166.0(11) 3_656 .
Na2 Na2 H2 66.3(12) 4_565 .
Mg Na2 H2 135.5(11) . .
P2 O1 Na1 131.8(2) . .
P2 O1 Na2 113.91(14) . 2_656
Na1 O1 Na2 94.84(12) . 2_656
P2 O1 Na2 113.91(14) . 3_656
Na1 O1 Na2 94.84(12) . 3_656
Na2 O1 Na2 102.7(2) 2_656 3_656
P2 O1 O4 33.70(9) . .
Na1 O1 O4 138.15(14) . .
Na2 O1 O4 126.9(2) 2_656 .
Na2 O1 O4 80.27(10) 3_656 .
P2 O1 O4 33.70(9) . 4_565
Na1 O1 O4 138.15(14) . 4_565
Na2 O1 O4 80.27(10) 2_656 4_565
Na2 O1 O4 126.9(2) 3_656 4_565
O4 O1 O4 59.0(2) . 4_565
Mg F Mg 133.8(2) 2 .
Mg F Na1 106.62(9) 2 .
Mg F Na1 106.62(9) . .
Mg F H2 112.6(12) 2 1_554
Mg F H2 84.4(12) . 1_554
Na1 F H2 110.2(12) . 1_554
Mg F O3 48.20(6) 2 2_656
Mg F O3 147.8(2) . 2_656
Na1 F O3 58.43(8) . 2_656
H2 F O3 126.6(12) 1_554 2_656
Mg F O3 147.8(2) 2 3_656
Mg F O3 48.20(6) . 3_656
Na1 F O3 58.43(8) . 3_656
H2 F O3 99.6(12) 1_554 3_656
O3 F O3 110.6(2) 2_656 3_656
Mg F O4 145.6(2) 2 3_655
Mg F O4 48.42(7) . 3_655
Na1 F O4 103.07(10) . 3_655
H2 F O4 38.9(12) 1_554 3_655
O3 F O4 154.79(15) 2_656 3_655
O3 F O4 64.77(8) 3_656 3_655
Mg F O4 48.42(7) 2 2_655
Mg F O4 145.6(2) . 2_655
Na1 F O4 103.07(10) . 2_655
H2 F O4 69.2(13) 1_554 2_655
O3 F O4 64.77(8) 2_656 2_655
O3 F O4 154.79(15) 3_656 2_655
O4 F O4 108.05(15) 3_655 2_655
Mg F O3 96.30(13) 2 1_454
Mg F O3 45.99(8) . 1_454
Na1 F O3 152.59(8) . 1_454
H2 F O3 73.1(12) 1_554 1_454
O3 F O3 142.40(12) 2_656 1_454
O3 F O3 94.19(8) 3_656 1_454
O4 F O3 61.53(9) 3_655 1_454
O4 F O3 103.36(12) 2_655 1_454
Mg F O3 45.99(8) 2 4_464
Mg F O3 96.30(13) . 4_464
Na1 F O3 152.59(8) . 4_464
H2 F O3 86.4(12) 1_554 4_464
O3 F O3 94.19(8) 2_656 4_464
O3 F O3 142.40(12) 3_656 4_464
O4 F O3 103.36(12) 3_655 4_464
O4 F O3 61.53(9) 2_655 4_464
O3 F O3 51.87(12) 1_454 4_464
P1 O3 Mg 126.2(2) . 1_656
P1 O3 Na2 117.9(2) . 3_656
Mg O3 Na2 101.45(11) 1_656 3_656
P1 O3 Na1 123.75(15) . 3_656
Mg O3 Na1 92.14(11) 1_656 3_656
Na2 O3 Na1 86.20(11) 3_656 3_656
P1 O3 F 145.0(2) . 3_656
Mg O3 F 43.86(8) 1_656 3_656
Na2 O3 F 96.58(12) 3_656 3_656
Na1 O3 F 48.29(9) 3_656 3_656
P1 O3 F 93.40(13) . 1_656
Mg O3 F 41.95(6) 1_656 1_656
Na2 O3 F 100.09(12) 3_656 1_656
Na1 O3 F 134.09(12) 3_656 1_656
F O3 F 85.81(8) 3_656 1_656
P1 O3 O4 144.6(2) . 3_756
Mg O3 O4 46.61(7) 1_656 3_756
Na2 O3 O4 54.93(8) 3_656 3_756
Na1 O3 O4 91.49(11) 3_656 3_756
F O3 O4 60.93(10) 3_656 3_756
F O3 O4 58.67(9) 1_656 3_756
P1 O3 O4 91.12(13) . 1_556
Mg O3 O4 44.95(7) 1_656 1_556
Na2 O3 O4 146.26(12) 3_656 1_556
Na1 O3 O4 91.50(11) 3_656 1_556
F O3 O4 58.71(9) 3_656 1_556
F O3 O4 58.83(9) 1_656 1_556
O4 O3 O4 91.56(10) 3_756 1_556
P2 O4 H2 130.3(16) . 3_656
P2 O4 Mg 124.7(2) . 1_655
H2 O4 Mg 98.5(15) 3_656 1_655
P2 O4 Na2 121.5(2) . 1_655
H2 O4 Na2 71.7(16) 3_656 1_655
Mg O4 Na2 94.62(11) 1_655 1_655
P2 O4 O4 35.09(11) . 4_565
H2 O4 O4 156.4(15) 3_656 4_565
Mg O4 O4 104.45(8) 1_655 4_565
Na2 O4 O4 100.46(8) 1_655 4_565
P2 O4 O1 33.51(9) . .
H2 O4 O1 99.1(15) 3_656 .
Mg O4 O1 157.27(15) 1_655 .
Na2 O4 O1 104.52(13) 1_655 .
O4 O4 O1 60.50(8) 4_565 .
P2 O4 O6 128.3(2) . 3_656
H2 O4 O6 6.6(15) 3_656 3_656
Mg O4 O6 102.92(14) 1_655 3_656
Na2 O4 O6 66.84(13) 1_655 3_656
O4 O4 O6 150.67(11) 4_565 3_656
O1 O4 O6 95.91(13) . 3_656
P1 O5 Na1 129.1(2) . .
P1 O5 Na2 122.90(14) . .
Na1 O5 Na2 89.78(13) . .
P1 O5 Na2 122.90(14) . 4_565
Na1 O5 Na2 89.78(13) . 4_565
Na2 O5 Na2 91.6(2) . 4_565
P1 C P2 115.0(3) 1_554 .
P1 C O4 96.3(2) 1_554 4_565
P2 C O4 32.38(10) . 4_565
P1 C O4 96.3(2) 1_554 .
P2 C O4 32.38(10) . .
O4 C O4 54.9(2) 4_565 .
P1 C H1 105.3(23) 1_554 .
P2 C H1 107.7(23) . .
O4 C H1 140.0(23) 4_565 .
O4 C H1 89.1(23) . .
Na2 O6 Na2 84.4(2) 4_565 .
Na2 O6 O4 75.36(7) 4_565 2_656
Na2 O6 O4 156.6(2) . 2_656
Na2 O6 O4 156.6(2) 4_565 3_656
Na2 O6 O4 75.36(7) . 3_656
O4 O6 O4 121.3(2) 2_656 3_656
Na2 O6 Na2 133.6(2) 4_565 3_556
Na2 O6 Na2 78.96(9) . 3_556
O4 O6 Na2 123.6(2) 2_656 3_556
O4 O6 Na2 53.79(8) 3_656 3_556
Na2 O6 Na2 78.96(9) 4_565 2_556
Na2 O6 Na2 133.6(2) . 2_556
O4 O6 Na2 53.79(8) 2_656 2_556
O4 O6 Na2 123.6(2) 3_656 2_556
Na2 O6 Na2 82.1(2) 3_556 2_556
Na2 O6 F 133.10(11) 4_565 1_556
Na2 O6 F 133.11(11) . 1_556
O4 O6 F 60.67(11) 2_656 1_556
O4 O6 F 60.67(11) 3_656 1_556
Na2 O6 F 87.20(13) 3_556 1_556
Na2 O6 F 87.20(13) 2_556 1_556
Na2 O6 O4 77.84(13) 4_565 1_455
Na2 O6 O4 45.98(9) . 1_455
O4 O6 O4 136.63(15) 2_656 1_455
O4 O6 O4 95.63(9) 3_656 1_455
Na2 O6 O4 59.53(9) 3_556 1_455
Na2 O6 O4 88.07(14) 2_556 1_455
F O6 O4 146.73(15) 1_556 1_455
Na2 O6 O4 45.98(9) 4_565 4_465
Na2 O6 O4 77.84(13) . 4_465
O4 O6 O4 95.63(9) 2_656 4_465
O4 O6 O4 136.6(2) 3_656 4_465
Na2 O6 O4 88.07(14) 3_556 4_465
Na2 O6 O4 59.53(9) 2_556 4_465
F O6 O4 146.73(15) 1_556 4_465
O4 O6 O4 42.27(11) 1_455 4_465
Na2 O6 H2 156.4(35) 4_565 .
Na2 O6 H2 85.3(33) . .
O4 O6 H2 108.9(33) 2_656 .
O4 O6 H2 13.7(33) 3_656 .
Na2 O6 H2 64.3(34) 3_556 .
Na2 O6 H2 122.8(34) 2_556 .
F O6 H2 48.8(33) 1_556 .
O4 O6 H2 109.3(34) 1_455 .
O4 O6 H2 150.1(34) 4_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg F 1.9436(13) 3
Mg F 1.9436(13) .
Mg O3 2.091(3) 3_656
Mg O3 2.091(3) 1_454
Mg O4 2.149(3) 1_455
Mg O4 2.149(3) 3_655
Mg Na1 3.314(2) 3
Mg Na1 3.314(2) .
Mg Na2 3.425(2) 3
Mg Na2 3.425(2) .
Mg Mg 3.5758(4) 2_545
Mg Mg 3.5758(4) 2
P1 O5 1.519(4) .
P1 O3 1.529(3) .
P1 O3 1.529(3) 4_565
P1 C 1.816(6) 1_556
P1 Na2 3.332(2) 3_656
P1 Na2 3.332(2) 2_656
P1 F 3.363(4) 1_656
P1 O4 3.430(3) 4_566
P1 O4 3.430(3) 1_556
P1 Na2 3.448(2) .
P1 Na2 3.448(2) 4_565
P1 Na1 3.458(3) .
P2 O1 1.522(4) .
P2 O4 1.530(3) .
P2 O4 1.530(3) 4_565
P2 C 1.823(6) .
P2 Na2 3.317(2) 2_656
P2 Na2 3.317(2) 3_656
P2 F 3.389(4) 1_655
Na1 F 2.185(4) .
Na1 O5 2.293(5) .
Na1 O1 2.296(5) .
Na1 O3 2.494(3) 3_656
Na1 O3 2.494(3) 2_656
Na1 Na2 3.298(3) .
Na1 Na2 3.298(3) 4_565
Na1 Mg 3.314(2) 2
Na1 Na2 3.454(3) 2_656
Na1 Na2 3.454(3) 3_656
Na2 O3 2.329(3) 3_656
Na2 O5 2.379(3) .
Na2 O1 2.394(3) 3_656
Na2 O4 2.500(3) 1_455
Na2 O6 2.540(4) .
Na2 O6 2.849(4) 3_556
Na2 O4 3.184(3) 3_656
Na2 P2 3.317(2) 3_656
Na2 P1 3.332(2) 3_656
Na2 Na2 3.411(4) 4_565
Na2 H2 2.62(5) .
O1 Na2 2.394(3) 2_656
O1 Na2 2.394(3) 3_656
O1 O4 2.542(4) .
O1 O4 2.542(4) 4_565
F Mg 1.9436(13) 2
F H2 2.50(5) 1_554
F O3 2.803(3) 2_656
F O3 2.803(3) 3_656
F O4 2.872(3) 3_655
F O4 2.872(3) 2_655
F O3 2.906(4) 1_454
F O3 2.906(4) 4_464
O3 Mg 2.091(3) 1_656
O3 Na2 2.329(3) 3_656
O3 Na1 2.494(3) 3_656
O3 F 2.803(3) 3_656
O3 F 2.906(4) 1_656
O3 O4 2.955(4) 3_756
O3 O4 3.040(4) 1_556
O4 H2 1.82(5) 3_656
O4 Mg 2.149(3) 1_655
O4 Na2 2.500(3) 1_655
O4 O4 2.504(6) 4_565
O4 O6 2.666(4) 3_656
O5 Na2 2.379(3) 4_565
C P1 1.816(6) 1_554
C O4 2.718(6) 4_565
C H1 1.00(4) .
O6 Na2 2.540(4) 4_565
O6 O4 2.666(4) 2_656
O6 O4 2.666(4) 3_656
O6 Na2 2.849(4) 3_556
O6 Na2 2.849(4) 2_556
O6 F 2.993(6) 1_556
O6 O4 3.472(5) 1_455
O6 O4 3.472(5) 4_465
O6 H2 0.88(5) .
