#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341904.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4341904
loop_
_publ_author_name
'Craig, Gavin A.'
'Marbey, Jonathan J.'
'Hill, Stephen'
'Roubeau, Olivier'
'Parsons, Simon'
'Murrie, Mark'
_publ_section_title
;
 Field-Induced Slow Relaxation in a Monometallic Manganese(III)
 Single-Molecule Magnet.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1021/ic5024136
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H24 Mn1 Na5 O22, 2(H2 O)'
_chemical_formula_sum            'C8 H28 Mn Na5 O24'
_chemical_formula_weight         678.17
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-09-28
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 112.375(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.103(5)
_cell_length_b                   6.7980(13)
_cell_length_c                   9.611(2)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.19
_cell_volume                     1214.6(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10148
_diffrn_reflns_theta_full        25.688
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_min         2.191
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983), 1050 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9465
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0042831
_refine_ls_shift/su_mean         0.0002208
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.18P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0764
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0764
_reflns_limit_h_max              22
_reflns_limit_h_min              -24
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2127
_reflns_number_total             2314
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0393
_oxford_refine_ls_scale          0.14843(8)
_oxford_reflns_number_all        2312
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'GAC233 in C2'
_cod_data_source_file            ic5024136_si_002.cif
_cod_data_source_block           gac233
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341904.cif.
;
_cod_original_cell_volume        1214.5(5)
_cod_original_sg_symbol_H-M      'C 2 '
_cod_original_formula_sum        'C8 H28 Mn1 Na5 O24'
_cod_database_code               4341904
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK 
CONT SCALE 
CONT MN   (    1 ,X'S,U'S)  UNTIL O    (    6 ) 
CONT H    (   10 ,X'S,U[ISO])  UNTIL H    (   62 ) 
CONT ENANTIO 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 2) TO H(21) 
REST 0.010, 0.002 = H(21,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(21) TO C ( 2) TO C(1,2,1,1) 
CONT H(21) TO C ( 2) TO O(21) 
CONT H(21) TO C ( 2) TO C(3) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 3) TO H(31) 
REST 0.011, 0.002 = H(31,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(31) TO C ( 3) TO C(2) 
CONT H(31) TO C ( 3) TO O(31) 
CONT H(31) TO C ( 3) TO C(4) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 1) TO H(10) 
CONT O ( 1) TO H(11) 
REST 0.031, 0.002 = H(10,U[ISO]) 
REST 0.031, 0.002 = H(11,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 2) TO H(20) 
CONT O ( 2) TO H(22) 
REST 0.018, 0.002 = H(20,U[ISO]) 
REST 0.018, 0.002 = H(22,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 3) TO H(32) 
CONT O ( 3) TO H(33) 
REST 0.024, 0.002 = H(32,U[ISO]) 
REST 0.024, 0.002 = H(33,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 4) TO H(41) 
CONT O ( 4) TO H(42) 
REST 0.021, 0.002 = H(41,U[ISO]) 
REST 0.021, 0.002 = H(42,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 5) TO H(51) 
CONT O ( 5) TO H(52) 
REST 0.020, 0.002 = H(51,U[ISO]) 
REST 0.020, 0.002 = H(52,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 6) TO H(61) 
CONT O ( 6) TO H(62) 
REST 0.024, 0.002 = H(61,U[ISO]) 
REST 0.024, 0.002 = H(62,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 0.820000 , 0.010000 = O(5) TO H(52) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.5000 0.80531(16) 0.0000 0.0082 1.0000 Uani S T
Na1 Na 0.73907(7) 0.5525(2) 0.49436(16) 0.0141 1.0000 Uani . .
Na2 Na 0.52436(7) 0.4918(2) 0.27989(13) 0.0128 1.0000 Uani . .
Na3 Na 0.5000 -0.0251(3) 0.5000 0.0149 1.0000 Uani S T
C1 C 0.64597(16) 0.8302(5) 0.2065(3) 0.0097 1.0000 Uani D .
O11 O 0.70914(10) 0.8046(4) 0.2988(2) 0.0114 1.0000 Uani . .
O12 O 0.59007(10) 0.8079(4) 0.2362(2) 0.0114 1.0000 Uani . .
C2 C 0.36756(17) 0.8874(5) -0.0423(3) 0.0080 1.0000 Uani D .
O21 O 0.43420(11) 0.9909(3) 0.0207(2) 0.0092 1.0000 Uani D .
C3 C 0.37875(16) 0.6993(5) 0.0511(3) 0.0088 1.0000 Uani D .
O31 O 0.44289(11) 0.6125(3) 0.0498(2) 0.0094 1.0000 Uani D .
C4 C 0.38340(17) 0.7486(4) 0.2113(3) 0.0102 1.0000 Uani D .
O41 O 0.43723(12) 0.6931(3) 0.3226(2) 0.0128 1.0000 Uani . .
O42 O 0.33134(11) 0.8419(3) 0.2197(2) 0.0132 1.0000 Uani . .
O1 O 0.81312(14) 0.7563(4) 0.1706(3) 0.0207 1.0000 Uani D .
O2 O 0.58327(11) 0.3216(4) 0.1452(2) 0.0122 1.0000 Uani D .
O3 O 0.62477(13) 0.4564(4) 0.5040(3) 0.0157 1.0000 Uani D .
O4 O 0.46117(13) 0.1955(4) 0.2894(2) 0.0138 1.0000 Uani D .
O5 O 0.72214(11) 0.2941(4) 0.3236(2) 0.0130 1.0000 Uani D .
O6 O 0.87342(13) 0.5278(4) 0.4964(3) 0.0161 1.0000 Uani D .
H10 H 0.7864(18) 0.776(7) 0.215(4) 0.031(2) 1.0000 Uiso D .
H11 H 0.805(2) 0.642(3) 0.143(5) 0.031(2) 1.0000 Uiso D .
H20 H 0.576(2) 0.222(4) 0.094(4) 0.018(2) 1.0000 Uiso D .
H21 H 0.3298(10) 0.965(3) -0.036(2) 0.0101(19) 1.0000 Uiso D .
H22 H 0.576(2) 0.404(5) 0.077(3) 0.018(2) 1.0000 Uiso D .
H31 H 0.3394(10) 0.612(3) 0.007(2) 0.0116(19) 1.0000 Uiso D .
H41 H 0.456(2) 0.136(5) 0.211(3) 0.021(2) 1.0000 Uiso D .
H51 H 0.6806(11) 0.304(7) 0.262(3) 0.0208(19) 1.0000 Uiso D .
H61 H 0.860(2) 0.464(5) 0.416(3) 0.025(2) 1.0000 Uiso D .
H32 H 0.6271(19) 0.341(3) 0.528(4) 0.024(2) 1.0000 Uiso D .
H52 H 0.7470(15) 0.318(7) 0.275(3) 0.020(2) 1.0000 Uiso D .
H33 H 0.608(2) 0.507(6) 0.563(4) 0.025(2) 1.0000 Uiso D .
H42 H 0.4193(11) 0.231(5) 0.265(4) 0.021(2) 1.0000 Uiso D .
H62 H 0.888(2) 0.462(5) 0.577(3) 0.025(2) 1.0000 Uiso D .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12 3_655 Mn1 O31 3_655 94.57(9) yes
O12 3_655 Mn1 O21 3_655 102.12(9) yes
O31 3_655 Mn1 O21 3_655 85.44(8) yes
O12 3_655 Mn1 O12 . 179.13(15) yes
O31 3_655 Mn1 O12 . 86.03(9) yes
O21 3_655 Mn1 O12 . 77.28(9) yes
O12 3_655 Mn1 O21 . 77.28(9) yes
O31 3_655 Mn1 O21 . 171.85(9) yes
O21 3_655 Mn1 O21 . 96.39(14) yes
O12 . Mn1 O21 . 102.12(9) yes
O12 3_655 Mn1 O31 . 86.03(9) yes
O31 3_655 Mn1 O31 . 93.87(13) yes
O21 3_655 Mn1 O31 . 171.85(9) yes
O12 . Mn1 O31 . 94.57(9) yes
O21 . Mn1 O31 . 85.44(8) yes
O5 4_656 Na1 O11 4_646 87.65(9) yes
O5 4_656 Na1 O11 . 89.82(10) yes
O11 4_646 Na1 O11 . 170.59(7) yes
O5 4_656 Na1 O3 . 102.38(10) yes
O11 4_646 Na1 O3 . 84.40(9) yes
O11 . Na1 O3 . 105.00(9) yes
O5 4_656 Na1 O5 . 169.50(8) yes
O11 4_646 Na1 O5 . 87.54(10) yes
O11 . Na1 O5 . 93.43(9) yes
O3 . Na1 O5 . 86.42(9) yes
O5 4_656 Na1 O6 . 89.44(9) yes
O11 4_646 Na1 O6 . 80.80(8) yes
O11 . Na1 O6 . 90.11(9) yes
O3 . Na1 O6 . 160.66(10) yes
O5 . Na1 O6 . 80.59(9) yes
O12 . Na2 O31 . 77.11(8) yes
O12 . Na2 O41 . 90.28(9) yes
O31 . Na2 O41 . 70.44(8) yes
O12 . Na2 O2 . 85.76(9) yes
O31 . Na2 O2 . 88.32(9) yes
O41 . Na2 O2 . 158.73(9) yes
O12 . Na2 O3 . 85.48(8) yes
O31 . Na2 O3 . 162.58(10) yes
O41 . Na2 O3 . 109.55(9) yes
O2 . Na2 O3 . 90.98(9) yes
O12 . Na2 O4 . 173.37(9) yes
O31 . Na2 O4 . 98.05(9) yes
O41 . Na2 O4 . 92.35(9) yes
O2 . Na2 O4 . 89.60(10) yes
O3 . Na2 O4 . 99.35(9) yes
O4 3_656 Na3 O41 1_545 162.02(8) yes
O4 3_656 Na3 O41 3_646 89.21(7) yes
O41 1_545 Na3 O41 3_646 82.89(11) yes
O4 3_656 Na3 O6 2_445 85.76(8) yes
O41 1_545 Na3 O6 2_445 81.97(8) yes
O41 3_646 Na3 O6 2_445 110.52(8) yes
O4 3_656 Na3 O6 4_646 84.15(9) yes
O41 1_545 Na3 O6 4_646 110.52(8) yes
O41 3_646 Na3 O6 4_646 81.97(8) yes
O6 2_445 Na3 O6 4_646 163.83(13) yes
O4 3_656 Na3 O4 . 102.59(13) yes
O41 1_545 Na3 O4 . 89.21(8) yes
O41 3_646 Na3 O4 . 162.02(8) yes
O6 2_445 Na3 O4 . 84.15(9) yes
O6 4_646 Na3 O4 . 85.76(9) yes
C2 3_655 C1 O11 . 119.7(3) yes
C2 3_655 C1 O12 . 115.7(2) yes
O11 . C1 O12 . 124.6(3) yes
Na1 . O11 Na1 4_656 87.45(6) yes
Na1 . O11 C1 . 121.9(2) yes
Na1 4_656 O11 C1 . 118.1(2) yes
Mn1 . O12 C1 . 102.12(16) yes
Mn1 . O12 Na2 . 84.10(8) yes
C1 . O12 Na2 . 132.3(2) yes
C1 3_655 C2 O21 . 109.2(2) yes
C1 3_655 C2 C3 . 108.5(2) yes
O21 . C2 C3 . 105.0(2) yes
C1 3_655 C2 H21 . 111.8(12) no
O21 . C2 H21 . 110.2(13) no
C3 . C2 H21 . 111.9(13) no
C2 . O21 Mn1 . 101.99(18) yes
C2 . C3 O31 . 105.8(3) yes
C2 . C3 C4 . 110.1(2) yes
O31 . C3 C4 . 112.8(2) yes
C2 . C3 H31 . 110.3(13) no
O31 . C3 H31 . 110.0(13) no
C4 . C3 H31 . 107.9(13) no
Na2 . O31 C3 . 116.59(17) yes
Na2 . O31 Mn1 . 101.84(9) yes
C3 . O31 Mn1 . 110.46(18) yes
C3 . C4 O41 . 119.3(3) yes
C3 . C4 O42 . 116.1(3) yes
O41 . C4 O42 . 124.6(3) yes
Na2 . O41 Na3 1_565 109.72(9) yes
Na2 . O41 C4 . 118.6(2) yes
Na3 1_565 O41 C4 . 112.94(19) yes
H10 . O1 H11 . 104(4) no
Na2 . O2 H20 . 136(3) no
Na2 . O2 H22 . 98(3) no
H20 . O2 H22 . 98(3) no
Na2 . O3 Na1 . 115.85(11) yes
Na2 . O3 H32 . 107(3) no
Na1 . O3 H32 . 108(3) no
Na2 . O3 H33 . 99(3) no
Na1 . O3 H33 . 123(3) no
H32 . O3 H33 . 102(4) no
Na3 . O4 Na2 . 123.34(10) yes
Na3 . O4 H41 . 111(3) no
Na2 . O4 H41 . 105(3) no
Na3 . O4 H42 . 113(3) no
Na2 . O4 H42 . 104(3) no
H41 . O4 H42 . 97(4) no
Na1 4_646 O5 Na1 . 94.92(8) yes
Na1 4_646 O5 H51 . 124(3) no
Na1 . O5 H51 . 107(3) no
Na1 4_646 O5 H52 . 118(3) no
Na1 . O5 H52 . 107(3) no
H51 . O5 H52 . 104(3) no
Na3 2_555 O6 Na1 . 175.46(12) yes
Na3 2_555 O6 H61 . 85(3) no
Na1 . O6 H61 . 93(3) no
Na3 2_555 O6 H62 . 85(3) no
Na1 . O6 H62 . 93(3) no
H61 . O6 H62 . 117(4) no
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
Mn1 O12 3_655 2.3031(19) yes
Mn1 O31 3_655 1.919(2) yes
Mn1 O21 3_655 1.892(2) yes
Mn1 O12 . 2.3031(19) yes
Mn1 O21 . 1.892(2) yes
Mn1 O31 . 1.919(2) yes
Na1 O5 4_656 2.308(3) yes
Na1 O11 4_646 2.510(3) yes
Na1 O11 . 2.443(3) yes
Na1 O3 . 2.424(3) yes
Na1 O5 . 2.338(3) yes
Na1 O6 . 2.699(3) yes
Na2 O12 . 2.638(3) yes
Na2 O31 . 2.343(2) yes
Na2 O41 . 2.379(3) yes
Na2 O2 . 2.363(3) yes
Na2 O3 . 2.337(3) yes
Na2 O4 . 2.402(3) yes
Na3 O4 3_656 2.398(3) yes
Na3 O41 1_545 2.555(3) yes
Na3 O41 3_646 2.555(3) yes
Na3 O6 2_445 2.557(3) yes
Na3 O6 4_646 2.557(3) yes
Na3 O4 . 2.398(3) yes
C1 C2 3_655 1.546(4) yes
C1 O11 . 1.254(3) yes
C1 O12 . 1.270(4) yes
C2 O21 . 1.428(4) yes
C2 C3 . 1.529(4) yes
C2 H21 . 0.945(17) no
C3 O31 . 1.422(4) yes
C3 C4 . 1.544(4) yes
C3 H31 . 0.949(17) no
C4 O41 . 1.255(4) yes
C4 O42 . 1.252(4) yes
O1 H10 . 0.814(18) no
O1 H11 . 0.814(18) no
O2 H20 . 0.817(18) no
O2 H22 . 0.833(18) no
O3 H32 . 0.815(18) no
O3 H33 . 0.828(18) no
O4 H41 . 0.829(18) no
O4 H42 . 0.818(18) no
O5 H51 . 0.822(17) no
O5 H52 . 0.819(9) no
O6 H61 . 0.838(18) no
O6 H62 . 0.844(18) no
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-4 0 4 x
19 3 2 x
#END Loops that were not found in dictionaries
