#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036731.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_7036731
loop_
_publ_author_name
'Craig, Gavin A.'
'Woodall, Christopher H.'
'McKellar, Scott C.'
'Probert, Michael R.'
'Kamenev, Konstantin V.'
'Moggach, Stephen A.'
'Brechin, Euan K.'
'Parsons, Simon'
'Murrie, Mark'
_publ_section_title
;
 A high-pressure crystallographic and magnetic study of
 Na5[Mn(l-tart)2]·12H2O (l-tart = l-tartrate).
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18324
_journal_page_last               18328
_journal_paper_doi               10.1039/c5dt03320a
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H24 Mn 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_update_record
;
2015-08-18 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.677(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.7638(18)
_cell_length_b                   6.621(3)
_cell_length_c                   9.5007(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1138.6(5)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Rigaku CrystalClear'
_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_pressure         2290
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.478
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type
'Rigaku CCD detector and Huber four-circle kappa goniometer'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3915
_diffrn_reflns_theta_full        15.033
_diffrn_reflns_theta_max         17.686
_diffrn_reflns_theta_min         1.600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details 'Flack (1983), 357 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0006
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         955
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0002611
_refine_ls_shift/su_mean         0.0000261
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0579
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0579
_reflns_limit_h_max              22
_reflns_limit_h_min              -24
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                874
_reflns_number_total             965
_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   0.0452
_oxford_refine_ls_scale          0.3059(4)
_oxford_reflns_number_all        955
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt03320a2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036724--7036734.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C8 H28 Mn1 Na5 O24'
_cod_database_code               7036731
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 0.8048(4) 0.0000 0.0212 1.0000 Uani S T
Na1 Na 0.73686(7) 0.5439(8) 0.49120(17) 0.0297 1.0000 Uani . .
Na2 Na 0.52201(6) 0.4951(7) 0.28738(13) 0.0317 1.0000 Uani . .
Na3 Na 0.5000 -0.0244(9) 0.5000 0.0357 1.0000 Uani S T
C1 C 0.35084(15) 0.8340(18) -0.2133(3) 0.0213 1.0000 Uani . U
O11 O 0.28635(10) 0.7958(14) -0.3056(2) 0.0314 1.0000 Uani . U
O12 O 0.40819(10) 0.8139(14) -0.2431(2) 0.0242 1.0000 Uani . U
C2 C 0.36542(16) 0.8963(16) -0.0473(4) 0.0198 1.0000 Uani . U
O21 O 0.43364(11) 0.9953(13) 0.0206(2) 0.0229 1.0000 Uani . U
C3 C 0.37462(15) 0.6970(17) 0.0416(4) 0.0219 1.0000 Uani . U
O31 O 0.44147(11) 0.6080(12) 0.0489(2) 0.0231 1.0000 Uani . U
C4 C 0.37669(16) 0.749(2) 0.2025(4) 0.0249 1.0000 Uani . U
O41 O 0.43215(12) 0.6993(12) 0.3195(2) 0.0267 1.0000 Uani . U
O42 O 0.31887(13) 0.8246(16) 0.2009(3) 0.0478 1.0000 Uani . U
O1 O 0.80911(12) 0.7968(17) 0.1499(3) 0.0504 1.0000 Uani . .
O2 O 0.57779(10) 0.3222(13) 0.1496(2) 0.0273 1.0000 Uani . U
O3 O 0.62460(12) 0.4517(13) 0.5100(3) 0.0285 1.0000 Uani . U
O4 O 0.45819(11) 0.1936(12) 0.2898(2) 0.0283 1.0000 Uani . U
O5 O 0.71962(10) 0.2820(14) 0.3236(2) 0.0307 1.0000 Uani . U
O6 O 0.87104(14) 0.5270(14) 0.4874(3) 0.0263 1.0000 Uani . U
H2 H 0.3238 0.9742 -0.0431 0.0321 1.0000 Uiso . .
H3 H 0.3330 0.6036 -0.0141 0.0332 1.0000 Uiso . .
H11 H 0.7811 0.8003 0.1968 0.0765 1.0000 Uiso . .
H12 H 0.8123 0.6750 0.1644 0.0765 1.0000 Uiso . .
H21 H 0.5742 0.2178 0.0961 0.0507 1.0000 Uiso . .
H22 H 0.5717 0.4138 0.0859 0.0507 1.0000 Uiso . .
H31 H 0.6259 0.3287 0.5099 0.0513 1.0000 Uiso . .
H32 H 0.6077 0.5277 0.5601 0.0513 1.0000 Uiso . .
H41 H 0.4506 0.1322 0.2069 0.0512 1.0000 Uiso . .
H42 H 0.4132 0.2257 0.2475 0.0512 1.0000 Uiso . .
H51 H 0.6742 0.2927 0.2679 0.0523 1.0000 Uiso . .
H52 H 0.7508 0.2943 0.2850 0.0523 1.0000 Uiso . .
H61 H 0.8557 0.4663 0.4027 0.0487 1.0000 Uiso . .
H62 H 0.8825 0.4606 0.5704 0.0487 1.0000 Uiso . .
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 87.23(18) yes
O12 3_655 Mn1 O21 3_655 77.57(19) yes
O31 3_655 Mn1 O21 3_655 85.24(19) yes
O12 3_655 Mn1 O12 . 177.0(5) yes
O31 3_655 Mn1 O12 . 94.84(19) yes
O21 3_655 Mn1 O12 . 100.35(19) yes
O12 3_655 Mn1 O21 . 100.35(19) yes
O31 3_655 Mn1 O21 . 172.41(10) yes
O21 3_655 Mn1 O21 . 96.0(4) yes
O12 . Mn1 O21 . 77.57(19) yes
O12 3_655 Mn1 O31 . 94.84(19) yes
O31 3_655 Mn1 O31 . 94.5(4) yes
O21 3_655 Mn1 O31 . 172.41(10) yes
O12 . Mn1 O31 . 87.23(18) yes
O21 . Mn1 O31 . 85.24(19) yes
O11 3_655 Na1 O5 4_656 89.3(3) yes
O11 3_655 Na1 O11 2_546 168.65(11) yes
O5 4_656 Na1 O11 2_546 86.96(19) yes
O11 3_655 Na1 O3 . 109.52(17) yes
O5 4_656 Na1 O3 . 101.29(17) yes
O11 2_546 Na1 O3 . 81.73(18) yes
O11 3_655 Na1 O5 . 94.97(19) yes
O5 4_656 Na1 O5 . 167.31(16) yes
O11 2_546 Na1 O5 . 86.6(3) yes
O3 . Na1 O5 . 88.6(2) yes
O11 3_655 Na1 O6 . 85.10(18) yes
O5 4_656 Na1 O6 . 88.29(17) yes
O11 2_546 Na1 O6 . 84.09(17) yes
O3 . Na1 O6 . 162.4(4) yes
O5 . Na1 O6 . 80.19(18) yes
O12 3_655 Na2 O31 . 77.5(2) yes
O12 3_655 Na2 O41 . 91.8(2) yes
O31 . Na2 O41 . 71.44(15) yes
O12 3_655 Na2 O2 . 84.7(2) yes
O31 . Na2 O2 . 84.42(17) yes
O41 . Na2 O2 . 155.78(12) yes
O12 3_655 Na2 O3 . 85.5(2) yes
O31 . Na2 O3 . 162.7(3) yes
O41 . Na2 O3 . 112.85(17) yes
O2 . Na2 O3 . 90.82(15) yes
O12 3_655 Na2 O4 . 171.27(14) yes
O31 . Na2 O4 . 97.0(2) yes
O41 . Na2 O4 . 92.89(19) yes
O2 . Na2 O4 . 88.0(3) yes
O3 . Na2 O4 . 99.4(2) yes
O4 3_656 Na3 O41 1_545 161.79(17) yes
O4 3_656 Na3 O41 3_646 87.57(18) yes
O41 1_545 Na3 O41 3_646 85.8(3) yes
O4 3_656 Na3 O6 2_445 87.77(18) yes
O41 1_545 Na3 O6 2_445 79.2(2) yes
O41 3_646 Na3 O6 2_445 112.6(2) yes
O4 3_656 Na3 O6 4_646 82.66(17) yes
O41 1_545 Na3 O6 4_646 112.6(2) yes
O41 3_646 Na3 O6 4_646 79.2(2) yes
O6 2_445 Na3 O6 4_646 164.5(5) yes
O4 3_656 Na3 O4 . 103.5(4) yes
O41 1_545 Na3 O4 . 87.57(18) yes
O41 3_646 Na3 O4 . 161.79(17) yes
O6 2_445 Na3 O4 . 82.66(17) yes
O6 4_646 Na3 O4 . 87.77(18) yes
O11 . C1 O12 . 124.7(4) yes
O11 . C1 C2 . 119.4(3) yes
O12 . C1 C2 . 115.8(3) yes
Na1 3_655 O11 Na1 2_454 89.33(7) yes
Na1 3_655 O11 C1 . 120.7(6) yes
Na1 2_454 O11 C1 . 113.2(7) yes
Mn1 . O12 C1 . 101.12(17) yes
Mn1 . O12 Na2 3_655 83.5(2) yes
C1 . O12 Na2 3_655 133.0(7) yes
C1 . C2 O21 . 110.3(3) yes
C1 . C2 C3 . 105.4(8) yes
O21 . C2 C3 . 105.6(4) yes
C1 . C2 H2 . 111.4 no
O21 . C2 H2 . 113.7 no
C3 . C2 H2 . 110.1 no
C2 . O21 Mn1 . 102.7(6) yes
C2 . C3 O31 . 106.5(4) yes
C2 . C3 C4 . 107.6(9) yes
O31 . C3 C4 . 112.8(3) yes
C2 . C3 H3 . 110.5 no
O31 . C3 H3 . 108.7 no
C4 . C3 H3 . 110.5 no
Na2 . O31 C3 . 116.26(19) yes
Na2 . O31 Mn1 . 102.26(14) yes
C3 . O31 Mn1 . 110.2(6) yes
C3 . C4 O41 . 119.1(6) yes
C3 . C4 O42 . 114.6(3) yes
O41 . C4 O42 . 126.1(4) yes
Na2 . O41 Na3 1_565 106.59(12) yes
Na2 . O41 C4 . 118.2(4) yes
Na3 1_565 O41 C4 . 117.1(8) yes
H11 . O1 H12 . 87.6 no
Na2 . O2 H21 . 143.0 no
Na2 . O2 H22 . 95.0 no
H21 . O2 H22 . 102.0 no
Na2 . O3 Na1 . 113.96(17) yes
Na2 . O3 H31 . 98.1 no
Na1 . O3 H31 . 103.0 no
Na2 . O3 H32 . 92.4 no
Na1 . O3 H32 . 118.6 no
H31 . O3 H32 . 127.9 no
Na3 . O4 Na2 . 121.59(16) yes
Na3 . O4 H41 . 111.7 no
Na2 . O4 H41 . 107.1 no
Na3 . O4 H42 . 120.5 no
Na2 . O4 H42 . 104.3 no
H41 . O4 H42 . 85.3 no
Na1 . O5 Na1 4_646 94.78(8) yes
Na1 . O5 H51 . 101.4 no
Na1 4_646 O5 H51 . 121.6 no
Na1 . O5 H52 . 107.5 no
Na1 4_646 O5 H52 . 107.0 no
H51 . O5 H52 . 120.1 no
Na3 2_555 O6 Na1 . 173.8(4) yes
Na3 2_555 O6 H61 . 87.2 no
Na1 . O6 H61 . 93.1 no
Na3 2_555 O6 H62 . 90.0 no
Na1 . O6 H62 . 84.5 no
H61 . O6 H62 . 120.0 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 2.2944(19) yes
Mn1 O31 3_655 1.919(6) yes
Mn1 O21 3_655 1.886(6) yes
Mn1 O12 . 2.2944(19) yes
Mn1 O21 . 1.886(6) yes
Mn1 O31 . 1.919(6) yes
Na1 O11 3_655 2.335(8) yes
Na1 O5 4_656 2.260(8) yes
Na1 O11 2_546 2.422(8) yes
Na1 O3 . 2.376(3) yes
Na1 O5 . 2.285(8) yes
Na1 O6 . 2.669(3) yes
Na2 O12 3_655 2.646(8) yes
Na2 O31 . 2.309(4) yes
Na2 O41 . 2.348(6) yes
Na2 O2 . 2.323(5) yes
Na2 O3 . 2.285(3) yes
Na2 O4 . 2.366(8) yes
Na3 O4 3_656 2.330(7) yes
Na3 O41 1_545 2.498(8) yes
Na3 O41 3_646 2.498(8) yes
Na3 O6 2_445 2.526(3) yes
Na3 O6 4_646 2.526(3) yes
Na3 O4 . 2.330(7) yes
C1 O11 . 1.249(5) yes
C1 O12 . 1.280(4) yes
C1 C2 . 1.541(6) yes
C2 O21 . 1.402(7) yes
C2 C3 . 1.538(15) yes
C2 H2 . 0.986 no
C3 O31 . 1.423(7) yes
C3 C4 . 1.550(6) yes
C3 H3 . 0.995 no
C4 O41 . 1.251(6) yes
C4 O42 . 1.243(7) yes
O1 H11 . 0.839 no
O1 H12 . 0.816 no
O2 H21 . 0.844 no
O2 H22 . 0.831 no
O3 H31 . 0.815 no
O3 H32 . 0.847 no
O4 H41 . 0.844 no
O4 H42 . 0.843 no
O5 H51 . 0.842 no
O5 H52 . 0.838 no
O6 H61 . 0.840 no
O6 H62 . 0.851 no
