#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036733.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_7036733
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                 113.862(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6368(15)
_cell_length_b                   6.512(2)
_cell_length_c                   9.5039(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1111.4(4)
_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         3050
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.515
_diffrn_measured_fraction_theta_max 0.499
_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  0.038
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3036
_diffrn_reflns_theta_full        11.705
_diffrn_reflns_theta_max         15.607
_diffrn_reflns_theta_min         1.602
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.026
_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         0.45
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details 'Flack (1983), 262 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         693
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0002137
_refine_ls_shift/su_mean         0.0000304
_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         0.0604
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0604
_reflns_limit_h_max              19
_reflns_limit_h_min              -21
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                645
_reflns_number_total             701
_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   0.0410
_oxford_refine_ls_scale          0.2408(3)
_oxford_reflns_number_all        693
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt03320a2.cif
_cod_data_source_block           10
_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_cell_volume        1111.5(4)
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C8 H28 Mn1 Na5 O24'
_cod_database_code               7036733
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 0.8053(6) 0.0000 0.0260 1.0000 Uani S T
Na1 Na 0.73655(10) 0.5454(13) 0.4912(3) 0.0283 1.0000 Uani . .
Na2 Na 0.52166(9) 0.4973(10) 0.2886(2) 0.0311 1.0000 Uani . .
Na3 Na 0.5000 -0.0262(13) 0.5000 0.0285 1.0000 Uani S T
C1 C 0.3503(2) 0.831(3) -0.2133(5) 0.0272 1.0000 Uani . U
O11 O 0.28536(14) 0.793(2) -0.3073(3) 0.0337 1.0000 Uani . U
O12 O 0.40811(15) 0.817(2) -0.2436(3) 0.0275 1.0000 Uani . U
C2 C 0.3644(2) 0.896(3) -0.0499(5) 0.0251 1.0000 Uani . U
O21 O 0.43361(16) 0.995(2) 0.0207(3) 0.0254 1.0000 Uani . U
C3 C 0.3733(2) 0.697(3) 0.0393(6) 0.0262 1.0000 Uani . U
O31 O 0.44075(16) 0.6044(19) 0.0492(4) 0.0266 1.0000 Uani . U
C4 C 0.3742(2) 0.749(3) 0.1989(5) 0.0301 1.0000 Uani . U
O41 O 0.43073(17) 0.7031(17) 0.3181(4) 0.0299 1.0000 Uani . U
O42 O 0.31625(19) 0.823(3) 0.1963(4) 0.0531 1.0000 Uani . U
O1 O 0.80900(17) 0.800(3) 0.1490(4) 0.0575 1.0000 Uani . .
O2 O 0.57702(14) 0.319(2) 0.1534(3) 0.0295 1.0000 Uani . U
O3 O 0.62452(18) 0.456(2) 0.5109(4) 0.0308 1.0000 Uani . U
O4 O 0.45815(16) 0.1947(18) 0.2913(4) 0.0309 1.0000 Uani . U
O5 O 0.71914(14) 0.280(2) 0.3230(3) 0.0332 1.0000 Uani . U
O6 O 0.87025(19) 0.525(2) 0.4868(4) 0.0290 1.0000 Uani . U
H2 H 0.3224 0.9815 -0.0474 0.0342 1.0000 Uiso . .
H3 H 0.3313 0.5965 -0.0161 0.0343 1.0000 Uiso . .
H11 H 0.7811 0.7998 0.1969 0.0867 1.0000 Uiso . .
H12 H 0.8115 0.6740 0.1630 0.0867 1.0000 Uiso . .
H21 H 0.5732 0.2165 0.0973 0.0500 1.0000 Uiso . .
H22 H 0.5710 0.4122 0.0880 0.0500 1.0000 Uiso . .
H31 H 0.6262 0.3237 0.5109 0.0519 1.0000 Uiso . .
H32 H 0.6081 0.5273 0.5612 0.0519 1.0000 Uiso . .
H41 H 0.4505 0.1352 0.2078 0.0530 1.0000 Uiso . .
H42 H 0.4126 0.2285 0.2478 0.0530 1.0000 Uiso . .
H51 H 0.6733 0.2921 0.2682 0.0543 1.0000 Uiso . .
H52 H 0.7500 0.2945 0.2830 0.0543 1.0000 Uiso . .
H61 H 0.8543 0.4618 0.4008 0.0472 1.0000 Uiso . .
H62 H 0.8820 0.4566 0.5713 0.0472 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 87.7(3) yes
O12 3_655 Mn1 O21 3_655 77.7(3) yes
O31 3_655 Mn1 O21 3_655 84.7(3) yes
O12 3_655 Mn1 O12 . 176.3(8) yes
O31 3_655 Mn1 O12 . 94.7(3) yes
O21 3_655 Mn1 O12 . 99.8(3) yes
O12 3_655 Mn1 O21 . 99.8(3) yes
O31 3_655 Mn1 O21 . 172.41(16) yes
O21 3_655 Mn1 O21 . 96.9(6) yes
O12 . Mn1 O21 . 77.7(3) yes
O12 3_655 Mn1 O31 . 94.7(3) yes
O31 3_655 Mn1 O31 . 94.6(6) yes
O21 3_655 Mn1 O31 . 172.41(16) yes
O12 . Mn1 O31 . 87.7(3) yes
O21 . Mn1 O31 . 84.7(3) yes
O11 3_655 Na1 O5 4_656 90.9(6) yes
O11 3_655 Na1 O11 2_546 168.49(13) yes
O5 4_656 Na1 O11 2_546 86.3(3) yes
O11 3_655 Na1 O3 . 110.0(3) yes
O5 4_656 Na1 O3 . 100.6(3) yes
O11 2_546 Na1 O3 . 81.5(3) yes
O11 3_655 Na1 O5 . 94.0(3) yes
O5 4_656 Na1 O5 . 166.7(3) yes
O11 2_546 Na1 O5 . 86.5(5) yes
O3 . Na1 O5 . 89.3(3) yes
O11 3_655 Na1 O6 . 84.5(3) yes
O5 4_656 Na1 O6 . 88.6(2) yes
O11 2_546 Na1 O6 . 84.3(3) yes
O3 . Na1 O6 . 162.5(6) yes
O5 . Na1 O6 . 79.6(3) yes
O12 3_655 Na2 O31 . 78.2(3) yes
O12 3_655 Na2 O41 . 92.4(3) yes
O31 . Na2 O41 . 71.9(2) yes
O12 3_655 Na2 O2 . 84.9(3) yes
O31 . Na2 O2 . 83.9(2) yes
O41 . Na2 O2 . 155.64(16) yes
O12 3_655 Na2 O3 . 85.3(3) yes
O31 . Na2 O3 . 163.1(4) yes
O41 . Na2 O3 . 113.0(3) yes
O2 . Na2 O3 . 90.9(2) yes
O12 3_655 Na2 O4 . 171.0(2) yes
O31 . Na2 O4 . 96.2(3) yes
O41 . Na2 O4 . 92.6(3) yes
O2 . Na2 O4 . 87.5(4) yes
O3 . Na2 O4 . 99.6(4) yes
O4 3_656 Na3 O41 1_545 162.1(2) yes
O4 3_656 Na3 O41 3_646 86.5(3) yes
O41 1_545 Na3 O41 3_646 88.4(5) yes
O4 3_656 Na3 O6 4_646 82.7(3) yes
O41 1_545 Na3 O6 4_646 113.0(3) yes
O41 3_646 Na3 O6 4_646 78.5(3) yes
O4 3_656 Na3 O6 2_445 87.8(3) yes
O41 1_545 Na3 O6 2_445 78.5(3) yes
O41 3_646 Na3 O6 2_445 113.0(3) yes
O6 4_646 Na3 O6 2_445 164.7(8) yes
O4 3_656 Na3 O4 . 103.2(6) yes
O41 1_545 Na3 O4 . 86.5(3) yes
O41 3_646 Na3 O4 . 162.1(2) yes
O6 4_646 Na3 O4 . 87.8(3) yes
O6 2_445 Na3 O4 . 82.7(3) yes
O11 . C1 O12 . 124.4(6) yes
O11 . C1 C2 . 119.7(4) yes
O12 . C1 C2 . 115.9(4) yes
Na1 3_655 O11 Na1 2_454 88.97(9) yes
Na1 3_655 O11 C1 . 120.5(9) yes
Na1 2_454 O11 C1 . 113.3(11) yes
Mn1 . O12 C1 . 100.5(2) yes
Mn1 . O12 Na2 3_655 83.6(3) yes
C1 . O12 Na2 3_655 131.7(10) yes
C1 . C2 O21 . 110.9(4) yes
C1 . C2 C3 . 105.3(13) yes
O21 . C2 C3 . 104.8(7) yes
C1 . C2 H2 . 111.5 no
O21 . C2 H2 . 112.1 no
C3 . C2 H2 . 111.9 no
C2 . O21 Mn1 . 103.1(9) yes
C2 . C3 O31 . 107.0(7) yes
C2 . C3 C4 . 108.3(14) yes
O31 . C3 C4 . 112.7(5) yes
C2 . C3 H3 . 111.9 no
O31 . C3 H3 . 107.6 no
C4 . C3 H3 . 109.4 no
Na2 . O31 C3 . 116.6(3) yes
Na2 . O31 Mn1 . 101.7(2) yes
C3 . O31 Mn1 . 109.5(10) yes
C3 . C4 O41 . 119.2(8) yes
C3 . C4 O42 . 115.1(5) yes
O41 . C4 O42 . 125.6(5) yes
Na2 . O41 Na3 1_565 105.27(17) yes
Na2 . O41 C4 . 117.7(6) yes
Na3 1_565 O41 C4 . 120.0(11) yes
H11 . O1 H12 . 85.6 no
Na2 . O2 H21 . 144.5 no
Na2 . O2 H22 . 95.3 no
H21 . O2 H22 . 98.9 no
Na2 . O3 Na1 . 113.8(2) yes
Na2 . O3 H31 . 97.9 no
Na1 . O3 H31 . 102.2 no
Na2 . O3 H32 . 93.6 no
Na1 . O3 H32 . 120.4 no
H31 . O3 H32 . 126.1 no
Na3 . O4 Na2 . 121.8(2) yes
Na3 . O4 H41 . 112.8 no
Na2 . O4 H41 . 105.7 no
Na3 . O4 H42 . 121.2 no
Na2 . O4 H42 . 103.7 no
H41 . O4 H42 . 84.7 no
Na1 . O5 Na1 4_646 93.67(10) yes
Na1 . O5 H51 . 100.5 no
Na1 4_646 O5 H51 . 122.1 no
Na1 . O5 H52 . 107.5 no
Na1 4_646 O5 H52 . 108.3 no
H51 . O5 H52 . 119.7 no
Na3 2_555 O6 Na1 . 174.1(6) yes
Na3 2_555 O6 H61 . 87.5 no
Na1 . O6 H61 . 93.2 no
Na3 2_555 O6 H62 . 90.0 no
Na1 . O6 H62 . 84.6 no
H61 . O6 H62 . 119.7 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 2.289(3) yes
Mn1 O31 3_655 1.930(9) yes
Mn1 O21 3_655 1.864(9) yes
Mn1 O12 . 2.289(3) yes
Mn1 O21 . 1.864(9) yes
Mn1 O31 . 1.930(9) yes
Na1 O11 3_655 2.287(13) yes
Na1 O5 4_656 2.228(12) yes
Na1 O11 2_546 2.409(12) yes
Na1 O3 . 2.355(5) yes
Na1 O5 . 2.285(13) yes
Na1 O6 . 2.646(4) yes
Na2 O12 3_655 2.624(12) yes
Na2 O31 . 2.294(5) yes
Na2 O41 . 2.339(8) yes
Na2 O2 . 2.304(8) yes
Na2 O3 . 2.272(4) yes
Na2 O4 . 2.338(11) yes
Na3 O4 3_656 2.315(10) yes
Na3 O41 1_545 2.458(11) yes
Na3 O41 3_646 2.458(11) yes
Na3 O6 4_646 2.522(4) yes
Na3 O6 2_445 2.522(4) yes
Na3 O4 . 2.315(10) yes
C1 O11 . 1.249(7) yes
C1 O12 . 1.283(5) yes
C1 C2 . 1.523(9) yes
C2 O21 . 1.407(11) yes
C2 C3 . 1.52(2) yes
C2 H2 . 1.004 no
C3 O31 . 1.422(11) yes
C3 C4 . 1.547(9) yes
C3 H3 . 1.017 no
C4 O41 . 1.260(7) yes
C4 O42 . 1.229(10) yes
O1 H11 . 0.841 no
O1 H12 . 0.827 no
O2 H21 . 0.840 no
O2 H22 . 0.841 no
O3 H31 . 0.861 no
O3 H32 . 0.821 no
O4 H41 . 0.841 no
O4 H42 . 0.848 no
O5 H51 . 0.842 no
O5 H52 . 0.840 no
O6 H61 . 0.855 no
O6 H62 . 0.865 no
