#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036725.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_7036725
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                 113.069(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.1241(14)
_cell_length_b                   6.800(2)
_cell_length_c                   9.5772(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1205.8(4)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.481
_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  0.051
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4356
_diffrn_reflns_theta_full        12.836
_diffrn_reflns_theta_max         17.115
_diffrn_reflns_theta_min         1.492
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.868
_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         0.58
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983), 431 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1115
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0005314
_refine_ls_shift/su_mean         0.0000525
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 6.31 7.78 2.33 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1035
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1035
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1015
_reflns_number_total             1130
_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   0.0495
_oxford_refine_ls_scale          0.2776(5)
_oxford_reflns_number_all        1115
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt03320a2.cif
_cod_data_source_block           2
_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               7036725
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 0.8058(5) 0.0000 0.0308 1.0000 Uani S T
Na1 Na 0.73792(13) 0.5493(11) 0.4921(3) 0.0373 1.0000 Uani . .
Na2 Na 0.52327(12) 0.4913(9) 0.2832(2) 0.0345 1.0000 Uani . .
Na3 Na 0.5000 -0.0243(14) 0.5000 0.0437 1.0000 Uani S T
C1 C 0.3525(2) 0.833(3) -0.2094(5) 0.0307 1.0000 Uani . U
O11 O 0.28935(18) 0.8066(19) -0.3014(4) 0.0396 1.0000 Uani . U
O12 O 0.40858(17) 0.814(2) -0.2395(4) 0.0322 1.0000 Uani . U
C2 C 0.3673(3) 0.889(2) -0.0442(5) 0.0291 1.0000 Uani . U
O21 O 0.4341(2) 0.9907(17) 0.0196(4) 0.0316 1.0000 Uani . U
C3 C 0.3779(3) 0.7001(19) 0.0462(6) 0.0289 1.0000 Uani . U
O31 O 0.4427(2) 0.6127(16) 0.0497(4) 0.0310 1.0000 Uani . U
C4 C 0.3811(3) 0.743(2) 0.2069(6) 0.0306 1.0000 Uani . U
O41 O 0.4354(2) 0.6930(15) 0.3206(4) 0.0353 1.0000 Uani . U
O42 O 0.3264(2) 0.825(2) 0.2122(5) 0.0442 1.0000 Uani . U
O1 O 0.8104(2) 0.778(3) 0.1588(6) 0.0705 1.0000 Uani . .
O2 O 0.58115(18) 0.3184(19) 0.1454(4) 0.0346 1.0000 Uani . U
O3 O 0.6251(2) 0.4583(17) 0.5076(5) 0.0373 1.0000 Uani . U
O4 O 0.4588(2) 0.1975(17) 0.2871(5) 0.0382 1.0000 Uani . U
O5 O 0.72150(18) 0.288(2) 0.3236(4) 0.0405 1.0000 Uani . U
O6 O 0.8726(3) 0.5255(18) 0.4917(5) 0.0358 1.0000 Uani . U
H2 H 0.3271 0.9701 -0.0377 0.0355 1.0000 Uiso . .
H3 H 0.3367 0.6088 -0.0075 0.0352 1.0000 Uiso . .
H11 H 0.7812 0.7884 0.2019 0.1062 1.0000 Uiso . .
H12 H 0.8150 0.6583 0.1741 0.1062 1.0000 Uiso . .
H21 H 0.5764 0.2156 0.0943 0.0521 1.0000 Uiso . .
H22 H 0.5736 0.4113 0.0841 0.0521 1.0000 Uiso . .
H31 H 0.6257 0.3348 0.5069 0.0578 1.0000 Uiso . .
H32 H 0.6075 0.5266 0.5567 0.0578 1.0000 Uiso . .
H41 H 0.4514 0.1355 0.2066 0.0576 1.0000 Uiso . .
H42 H 0.4144 0.2229 0.2489 0.0576 1.0000 Uiso . .
H51 H 0.6774 0.2977 0.2679 0.0613 1.0000 Uiso . .
H52 H 0.7538 0.2998 0.2893 0.0613 1.0000 Uiso . .
H61 H 0.8588 0.4646 0.4083 0.0522 1.0000 Uiso . .
H62 H 0.8835 0.4605 0.5731 0.0522 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 86.6(3) yes
O12 3_655 Mn1 O21 3_655 76.5(3) yes
O31 3_655 Mn1 O21 3_655 85.3(3) yes
O12 3_655 Mn1 O12 . 177.3(7) yes
O31 3_655 Mn1 O12 . 95.3(3) yes
O21 3_655 Mn1 O12 . 101.7(3) yes
O12 3_655 Mn1 O21 . 101.7(3) yes
O31 3_655 Mn1 O21 . 171.72(17) yes
O21 3_655 Mn1 O21 . 96.6(6) yes
O12 . Mn1 O21 . 76.5(3) yes
O12 3_655 Mn1 O31 . 95.3(3) yes
O31 3_655 Mn1 O31 . 94.0(5) yes
O21 3_655 Mn1 O31 . 171.72(17) yes
O12 . Mn1 O31 . 86.6(3) yes
O21 . Mn1 O31 . 85.3(3) yes
O5 4_656 Na1 O11 3_655 88.6(4) yes
O5 4_656 Na1 O11 2_546 87.0(3) yes
O11 3_655 Na1 O11 2_546 169.3(2) yes
O5 4_656 Na1 O3 . 101.2(3) yes
O11 3_655 Na1 O3 . 106.8(3) yes
O11 2_546 Na1 O3 . 83.6(3) yes
O5 4_656 Na1 O5 . 168.3(2) yes
O11 3_655 Na1 O5 . 95.6(3) yes
O11 2_546 Na1 O5 . 87.0(4) yes
O3 . Na1 O5 . 88.1(3) yes
O5 4_656 Na1 O6 . 89.4(2) yes
O11 3_655 Na1 O6 . 88.5(2) yes
O11 2_546 Na1 O6 . 81.7(2) yes
O3 . Na1 O6 . 161.5(5) yes
O5 . Na1 O6 . 79.9(3) yes
O12 3_655 Na2 O31 . 76.7(3) yes
O12 3_655 Na2 O41 . 90.4(3) yes
O31 . Na2 O41 . 70.2(2) yes
O12 3_655 Na2 O2 . 85.8(3) yes
O31 . Na2 O2 . 87.2(2) yes
O41 . Na2 O2 . 157.35(19) yes
O12 3_655 Na2 O3 . 84.5(3) yes
O31 . Na2 O3 . 161.2(4) yes
O41 . Na2 O3 . 110.8(2) yes
O2 . Na2 O3 . 91.1(2) yes
O12 3_655 Na2 O4 . 172.43(18) yes
O31 . Na2 O4 . 97.6(3) yes
O41 . Na2 O4 . 92.3(3) yes
O2 . Na2 O4 . 89.0(4) yes
O3 . Na2 O4 . 101.1(3) yes
O4 3_656 Na3 O6 4_646 83.3(3) yes
O4 3_656 Na3 O6 2_445 87.2(3) yes
O6 4_646 Na3 O6 2_445 164.8(7) yes
O4 3_656 Na3 O41 1_545 162.2(3) yes
O6 4_646 Na3 O41 1_545 111.0(3) yes
O6 2_445 Na3 O41 1_545 80.8(3) yes
O4 3_656 Na3 O41 3_646 89.2(3) yes
O6 4_646 Na3 O41 3_646 80.8(3) yes
O6 2_445 Na3 O41 3_646 111.0(3) yes
O41 1_545 Na3 O41 3_646 83.0(4) yes
O4 3_656 Na3 O4 . 102.4(6) yes
O6 4_646 Na3 O4 . 87.2(3) yes
O6 2_445 Na3 O4 . 83.3(3) yes
O41 1_545 Na3 O4 . 89.2(3) yes
O41 3_646 Na3 O4 . 162.2(3) yes
O11 . C1 O12 . 125.1(6) yes
O11 . C1 C2 . 119.8(4) yes
O12 . C1 C2 . 115.1(4) yes
Na1 3_655 O11 Na1 2_454 88.79(11) yes
Na1 3_655 O11 C1 . 120.2(9) yes
Na1 2_454 O11 C1 . 117.5(10) yes
Mn1 . O12 C1 . 102.1(3) yes
Mn1 . O12 Na2 3_655 83.1(3) yes
C1 . O12 Na2 3_655 131.6(10) yes
C1 . C2 O21 . 109.4(5) yes
C1 . C2 C3 . 107.8(11) yes
O21 . C2 C3 . 105.6(6) yes
C1 . C2 H2 . 111.3 no
O21 . C2 H2 . 110.9 no
C3 . C2 H2 . 111.6 no
C2 . O21 Mn1 . 102.5(8) yes
C2 . C3 O31 . 106.9(6) yes
C2 . C3 C4 . 110.5(10) yes
O31 . C3 C4 . 112.2(5) yes
C2 . C3 H3 . 109.2 no
O31 . C3 H3 . 108.7 no
C4 . C3 H3 . 109.4 no
Na2 . O31 C3 . 117.1(3) yes
Na2 . O31 Mn1 . 102.7(2) yes
C3 . O31 Mn1 . 110.0(8) yes
C3 . C4 O41 . 119.7(7) yes
C3 . C4 O42 . 115.6(5) yes
O41 . C4 O42 . 124.7(5) yes
Na2 . O41 Na3 1_565 108.8(2) yes
Na2 . O41 C4 . 118.4(5) yes
Na3 1_565 O41 C4 . 114.7(10) yes
H11 . O1 H12 . 92.8 no
Na2 . O2 H21 . 140.1 no
Na2 . O2 H22 . 91.3 no
H21 . O2 H22 . 105.8 no
Na2 . O3 Na1 . 115.4(3) yes
Na2 . O3 H31 . 95.7 no
Na1 . O3 H31 . 103.9 no
Na2 . O3 H32 . 92.9 no
Na1 . O3 H32 . 120.8 no
H31 . O3 H32 . 124.8 no
Na2 . O4 Na3 . 121.9(2) yes
Na2 . O4 H41 . 107.9 no
Na3 . O4 H41 . 110.0 no
Na2 . O4 H42 . 108.2 no
Na3 . O4 H42 . 116.9 no
H41 . O4 H42 . 85.8 no
Na1 4_646 O5 Na1 . 95.46(12) yes
Na1 4_646 O5 H51 . 120.6 no
Na1 . O5 H51 . 102.2 no
Na1 4_646 O5 H52 . 105.5 no
Na1 . O5 H52 . 106.2 no
H51 . O5 H52 . 122.2 no
Na3 2_555 O6 Na1 . 175.5(5) yes
Na3 2_555 O6 H61 . 85.3 no
Na1 . O6 H61 . 94.2 no
Na3 2_555 O6 H62 . 90.4 no
Na1 . O6 H62 . 85.9 no
H61 . O6 H62 . 119.1 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 2.311(3) yes
Mn1 O31 3_655 1.926(8) yes
Mn1 O21 3_655 1.890(8) yes
Mn1 O12 . 2.311(3) yes
Mn1 O21 . 1.890(8) yes
Mn1 O31 . 1.926(8) yes
Na1 O5 4_656 2.302(12) yes
Na1 O11 3_655 2.432(11) yes
Na1 O11 2_546 2.470(11) yes
Na1 O3 . 2.412(6) yes
Na1 O5 . 2.333(12) yes
Na1 O6 . 2.717(5) yes
Na2 O12 3_655 2.706(12) yes
Na2 O31 . 2.339(6) yes
Na2 O41 . 2.373(8) yes
Na2 O2 . 2.384(8) yes
Na2 O3 . 2.327(5) yes
Na2 O4 . 2.390(12) yes
Na3 O4 3_656 2.407(10) yes
Na3 O6 4_646 2.556(5) yes
Na3 O6 2_445 2.556(5) yes
Na3 O41 1_545 2.566(11) yes
Na3 O41 3_646 2.566(11) yes
Na3 O4 . 2.407(10) yes
C1 O11 . 1.243(6) yes
C1 O12 . 1.276(6) yes
C1 C2 . 1.539(8) yes
C2 O21 . 1.419(10) yes
C2 C3 . 1.516(18) yes
C2 H2 . 1.002 no
C3 O31 . 1.421(9) yes
C3 C4 . 1.543(8) yes
C3 H3 . 1.003 no
C4 O41 . 1.251(8) yes
C4 O42 . 1.252(11) yes
O1 H11 . 0.843 no
O1 H12 . 0.825 no
O2 H21 . 0.837 no
O2 H22 . 0.836 no
O3 H31 . 0.840 no
O3 H32 . 0.833 no
O4 H41 . 0.839 no
O4 H42 . 0.841 no
O5 H51 . 0.839 no
O5 H52 . 0.839 no
O6 H61 . 0.845 no
O6 H62 . 0.847 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
-6 0 4 x
-5 -3 10 x
-13 -3 9 x
-3 -3 10 x
-15 -3 9 x
-17 -3 7 x
-9 3 9 x
3 -3 9 x
-5 -3 11 x
-17 -3 8 x
3 3 8 x
-11 3 9 x
-8 0 4 x
-17 3 8 x
#END Loops that were not found in dictionaries
