#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036728.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_7036728
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                 113.331(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.9615(16)
_cell_length_b                   6.715(3)
_cell_length_c                   9.5408(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1174.3(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         1320
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.504
_diffrn_measured_fraction_theta_max 0.492
_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  0.058
_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            3903
_diffrn_reflns_theta_full        14.495
_diffrn_reflns_theta_max         17.677
_diffrn_reflns_theta_min         1.589
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.4576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.918
_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         0.41
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details 'Flack (1983), 381 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0003265
_refine_ls_shift/su_mean         0.0000350
_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         0.0707
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0707
_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                909
_reflns_number_total             1026
_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   0.0587
_oxford_refine_ls_scale          0.2912(5)
_oxford_reflns_number_all        1015
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt03320a2.cif
_cod_data_source_block           5
_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               7036728
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 0.8055(5) 0.0000 0.0240 1.0000 Uani S T
Na1 Na 0.73743(8) 0.5475(10) 0.4916(2) 0.0342 1.0000 Uani . .
Na2 Na 0.52278(7) 0.4938(8) 0.28478(15) 0.0331 1.0000 Uani . .
Na3 Na 0.5000 -0.0236(11) 0.5000 0.0403 1.0000 Uani S T
C1 C 0.35191(16) 0.832(2) -0.2106(3) 0.0282 1.0000 Uani . U
O11 O 0.28807(11) 0.8000(17) -0.3033(2) 0.0365 1.0000 Uani . U
O12 O 0.40851(11) 0.8088(18) -0.2415(2) 0.0327 1.0000 Uani . U
C2 C 0.36663(17) 0.8922(19) -0.0455(4) 0.0281 1.0000 Uani . U
O21 O 0.43416(12) 0.9926(15) 0.0203(3) 0.0310 1.0000 Uani . U
C3 C 0.37621(17) 0.6975(19) 0.0440(4) 0.0302 1.0000 Uani . U
O31 O 0.44202(13) 0.6088(14) 0.0487(3) 0.0300 1.0000 Uani . U
C4 C 0.37939(19) 0.747(2) 0.2062(4) 0.0331 1.0000 Uani . U
O41 O 0.43356(14) 0.6978(14) 0.3203(3) 0.0335 1.0000 Uani . U
O42 O 0.32324(14) 0.8255(18) 0.2071(3) 0.0479 1.0000 Uani . U
O1 O 0.80930(14) 0.7870(19) 0.1540(3) 0.0521 1.0000 Uani . .
O2 O 0.57954(12) 0.3211(16) 0.1475(3) 0.0292 1.0000 Uani . U
O3 O 0.62485(14) 0.4545(14) 0.5083(3) 0.0316 1.0000 Uani . U
O4 O 0.45837(13) 0.1966(14) 0.2883(3) 0.0342 1.0000 Uani . U
O5 O 0.72059(11) 0.2863(16) 0.3229(3) 0.0360 1.0000 Uani . U
O6 O 0.87178(16) 0.5278(16) 0.4902(3) 0.0326 1.0000 Uani . U
H2 H 0.3259 0.9742 -0.0403 0.0331 1.0000 Uiso . .
H3 H 0.3341 0.6074 -0.0100 0.0359 1.0000 Uiso . .
H11 H 0.7804 0.7904 0.1983 0.0775 1.0000 Uiso . .
H12 H 0.8130 0.6629 0.1682 0.0775 1.0000 Uiso . .
H21 H 0.5753 0.2181 0.0948 0.0430 1.0000 Uiso . .
H22 H 0.5726 0.4141 0.0842 0.0430 1.0000 Uiso . .
H31 H 0.6258 0.3292 0.5088 0.0482 1.0000 Uiso . .
H32 H 0.6077 0.5256 0.5586 0.0482 1.0000 Uiso . .
H41 H 0.4510 0.1348 0.2069 0.0513 1.0000 Uiso . .
H42 H 0.4136 0.2237 0.2479 0.0513 1.0000 Uiso . .
H51 H 0.6760 0.2975 0.2674 0.0540 1.0000 Uiso . .
H52 H 0.7525 0.2987 0.2868 0.0540 1.0000 Uiso . .
H61 H 0.8574 0.4682 0.4062 0.0489 1.0000 Uiso . .
H62 H 0.8828 0.4621 0.5710 0.0489 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 86.2(2) yes
O12 3_655 Mn1 O21 3_655 77.7(2) yes
O31 3_655 Mn1 O21 3_655 85.5(2) yes
O12 3_655 Mn1 O12 . 178.9(6) yes
O31 3_655 Mn1 O12 . 94.5(2) yes
O21 3_655 Mn1 O12 . 101.5(2) yes
O12 3_655 Mn1 O21 . 101.5(2) yes
O31 3_655 Mn1 O21 . 172.24(13) yes
O21 3_655 Mn1 O21 . 96.3(5) yes
O12 . Mn1 O21 . 77.7(2) yes
O12 3_655 Mn1 O31 . 94.5(2) yes
O31 3_655 Mn1 O31 . 93.6(5) yes
O21 3_655 Mn1 O31 . 172.24(13) yes
O12 . Mn1 O31 . 86.2(2) yes
O21 . Mn1 O31 . 85.5(2) yes
O5 4_656 Na1 O11 3_655 89.3(4) yes
O5 4_656 Na1 O11 2_546 87.1(2) yes
O11 3_655 Na1 O11 2_546 169.17(15) yes
O5 4_656 Na1 O3 . 101.4(2) yes
O11 3_655 Na1 O3 . 108.1(2) yes
O11 2_546 Na1 O3 . 82.6(2) yes
O5 4_656 Na1 O5 . 167.89(18) yes
O11 3_655 Na1 O5 . 94.9(2) yes
O11 2_546 Na1 O5 . 86.7(4) yes
O3 . Na1 O5 . 88.1(2) yes
O5 4_656 Na1 O6 . 88.7(2) yes
O11 3_655 Na1 O6 . 86.9(2) yes
O11 2_546 Na1 O6 . 82.8(2) yes
O3 . Na1 O6 . 161.8(5) yes
O5 . Na1 O6 . 80.2(2) yes
O12 3_655 Na2 O31 . 77.6(2) yes
O12 3_655 Na2 O41 . 91.4(3) yes
O31 . Na2 O41 . 71.01(18) yes
O12 3_655 Na2 O2 . 85.0(3) yes
O31 . Na2 O2 . 85.8(2) yes
O41 . Na2 O2 . 156.71(14) yes
O12 3_655 Na2 O3 . 85.0(2) yes
O31 . Na2 O3 . 162.5(3) yes
O41 . Na2 O3 . 111.8(2) yes
O2 . Na2 O3 . 90.84(17) yes
O12 3_655 Na2 O4 . 171.96(15) yes
O31 . Na2 O4 . 97.0(2) yes
O41 . Na2 O4 . 92.4(2) yes
O2 . Na2 O4 . 88.7(3) yes
O3 . Na2 O4 . 100.1(3) yes
O4 3_656 Na3 O41 1_545 162.0(2) yes
O4 3_656 Na3 O41 3_646 88.3(2) yes
O41 1_545 Na3 O41 3_646 84.6(4) yes
O4 3_656 Na3 O6 2_445 87.4(2) yes
O41 1_545 Na3 O6 2_445 80.0(2) yes
O41 3_646 Na3 O6 2_445 112.0(2) yes
O4 3_656 Na3 O6 4_646 82.9(2) yes
O41 1_545 Na3 O6 4_646 112.0(2) yes
O41 3_646 Na3 O6 4_646 80.0(2) yes
O6 2_445 Na3 O6 4_646 164.4(6) yes
O4 3_656 Na3 O4 . 102.9(5) yes
O41 1_545 Na3 O4 . 88.3(2) yes
O41 3_646 Na3 O4 . 162.0(2) yes
O6 2_445 Na3 O4 . 82.9(2) yes
O6 4_646 Na3 O4 . 87.4(2) yes
O11 . C1 O12 . 124.0(5) yes
O11 . C1 C2 . 119.9(3) yes
O12 . C1 C2 . 116.0(3) yes
Na1 3_655 O11 Na1 2_454 89.04(8) yes
Na1 3_655 O11 C1 . 120.8(7) yes
Na1 2_454 O11 C1 . 115.4(9) yes
Mn1 . O12 C1 . 101.06(19) yes
Mn1 . O12 Na2 3_655 83.9(2) yes
C1 . O12 Na2 3_655 133.8(8) yes
C1 . C2 O21 . 110.0(4) yes
C1 . C2 C3 . 106.2(10) yes
O21 . C2 C3 . 105.9(5) yes
C1 . C2 H2 . 111.5 no
O21 . C2 H2 . 111.5 no
C3 . C2 H2 . 111.5 no
C2 . O21 Mn1 . 102.6(7) yes
C2 . C3 O31 . 106.5(5) yes
C2 . C3 C4 . 108.5(10) yes
O31 . C3 C4 . 112.5(4) yes
C2 . C3 H3 . 109.7 no
O31 . C3 H3 . 109.9 no
C4 . C3 H3 . 109.7 no
Na2 . O31 C3 . 116.5(2) yes
Na2 . O31 Mn1 . 102.07(16) yes
C3 . O31 Mn1 . 109.8(7) yes
C3 . C4 O41 . 119.5(7) yes
C3 . C4 O42 . 114.6(4) yes
O41 . C4 O42 . 125.8(4) yes
Na2 . O41 Na3 1_565 107.57(15) yes
Na2 . O41 C4 . 118.2(5) yes
Na3 1_565 O41 C4 . 116.0(9) yes
H11 . O1 H12 . 88.9 no
Na2 . O2 H21 . 141.6 no
Na2 . O2 H22 . 93.2 no
H21 . O2 H22 . 103.5 no
Na2 . O3 Na1 . 114.62(19) yes
Na2 . O3 H31 . 97.4 no
Na1 . O3 H31 . 103.9 no
Na2 . O3 H32 . 93.0 no
Na1 . O3 H32 . 119.6 no
H31 . O3 H32 . 125.4 no
Na3 . O4 Na2 . 121.69(18) yes
Na3 . O4 H41 . 110.7 no
Na2 . O4 H41 . 107.4 no
Na3 . O4 H42 . 118.3 no
Na2 . O4 H42 . 107.1 no
H41 . O4 H42 . 85.3 no
Na1 . O5 Na1 4_646 94.89(9) yes
Na1 . O5 H51 . 101.3 no
Na1 4_646 O5 H51 . 121.5 no
Na1 . O5 H52 . 106.6 no
Na1 4_646 O5 H52 . 106.4 no
H51 . O5 H52 . 121.4 no
Na3 2_555 O6 Na1 . 174.6(5) yes
Na3 2_555 O6 H61 . 86.0 no
Na1 . O6 H61 . 93.6 no
Na3 2_555 O6 H62 . 90.0 no
Na1 . O6 H62 . 85.5 no
H61 . O6 H62 . 119.6 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 2.305(2) yes
Mn1 O31 3_655 1.930(7) yes
Mn1 O21 3_655 1.883(7) yes
Mn1 O12 . 2.305(2) yes
Mn1 O21 . 1.883(7) yes
Mn1 O31 . 1.930(7) yes
Na1 O5 4_656 2.287(9) yes
Na1 O11 3_655 2.375(10) yes
Na1 O11 2_546 2.458(9) yes
Na1 O3 . 2.398(4) yes
Na1 O5 . 2.314(10) yes
Na1 O6 . 2.690(3) yes
Na2 O12 3_655 2.641(10) yes
Na2 O31 . 2.322(5) yes
Na2 O41 . 2.375(6) yes
Na2 O2 . 2.350(6) yes
Na2 O3 . 2.308(3) yes
Na2 O4 . 2.381(9) yes
Na3 O4 3_656 2.372(8) yes
Na3 O41 1_545 2.529(9) yes
Na3 O41 3_646 2.529(9) yes
Na3 O6 2_445 2.547(3) yes
Na3 O6 4_646 2.547(3) yes
Na3 O4 . 2.372(8) yes
C1 O11 . 1.249(5) yes
C1 O12 . 1.286(4) yes
C1 C2 . 1.537(7) yes
C2 O21 . 1.413(9) yes
C2 C3 . 1.532(17) yes
C2 H2 . 1.000 no
C3 O31 . 1.427(8) yes
C3 C4 . 1.560(7) yes
C3 H3 . 0.998 no
C4 O41 . 1.238(6) yes
C4 O42 . 1.240(8) yes
O1 H11 . 0.840 no
O1 H12 . 0.843 no
O2 H21 . 0.839 no
O2 H22 . 0.841 no
O3 H31 . 0.842 no
O3 H32 . 0.840 no
O4 H41 . 0.840 no
O4 H42 . 0.842 no
O5 H51 . 0.840 no
O5 H52 . 0.840 no
O6 H61 . 0.838 no
O6 H62 . 0.838 no
