#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/25/7212557.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_7212557
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Grannas, Martin J.'
'McCormick, Laura J.'
'Robson, Richard'
'Thistlethwaite, Peter J.'
_publ_section_title
;
 Chiral and achiral linear coordination polymers from aldaric acids
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2885
_journal_paper_doi               10.1039/c001505a
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_sum            'C18 H20.5 Mn N2 O10.25'
_chemical_formula_weight         483.80
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.096(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.09180(10)
_cell_length_b                   25.5718(3)
_cell_length_c                   9.95990(10)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.8528
_cell_measurement_theta_min      3.4494
_cell_volume                     1922.80(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4512
_diffrn_reflns_theta_full        73.01
_diffrn_reflns_theta_max         73.01
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    6.177
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.1021
_exptl_crystal_size_mid          0.0606
_exptl_crystal_size_min          0.0249
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1186P)²+14.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                2397
_reflns_number_total             2697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001505a.txt
_cod_data_source_block           lmd59t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1922.80(4)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C18 H20.50 Mn N2 O10.25'
_cod_database_code               7212557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6049(11) 0.1914(4) 0.7724(8) 0.0213(17) Uani 1 1 d . . .
C2 C 0.4246(10) 0.1663(3) 0.6890(8) 0.0209(16) Uani 1 1 d . . .
H2 H 0.4449 0.1299 0.6618 0.025 Uiso 1 1 calc R . .
C3 C 0.3169(10) 0.1635(3) 0.7897(8) 0.0217(15) Uani 1 1 d . . .
H3 H 0.3725 0.1366 0.8655 0.026 Uiso 1 1 calc R . .
C4 C 0.1222(10) 0.1477(3) 0.7078(8) 0.0220(15) Uani 1 1 d . . .
H4 H 0.1166 0.1208 0.6334 0.026 Uiso 1 1 calc R . .
C5 C 0.0313(11) 0.1265(3) 0.8087(8) 0.0202(16) Uani 1 1 d . . .
H5 H -0.0095 0.1571 0.8509 0.024 Uiso 1 1 calc R . .
C6 C -0.1335(12) 0.0939(3) 0.7235(9) 0.0223(17) Uani 1 1 d . . .
C10 C 0.2533(11) 0.3234(3) 0.6217(8) 0.0238(17) Uani 1 1 d . . .
H10 H 0.2109 0.2916 0.6463 0.029 Uiso 1 1 calc R . .
C11 C 0.1844(12) 0.3692(4) 0.6587(9) 0.034(2) Uani 1 1 d . . .
H11 H 0.0999 0.3673 0.7045 0.041 Uiso 1 1 calc R . .
C12 C 0.2412(13) 0.4172(4) 0.6276(10) 0.036(2) Uani 1 1 d . . .
H12 H 0.1938 0.4487 0.6495 0.043 Uiso 1 1 calc R . .
C13 C 0.3695(12) 0.4188(3) 0.5634(8) 0.030(2) Uani 1 1 d . . .
C14 C 0.4334(11) 0.3703(3) 0.5331(7) 0.0206(16) Uani 1 1 d . . .
C15 C 0.4379(2) 0.46344(5) 0.53238(18) 0.038(2) Uani 1 1 d . . .
H15 H 0.3988 0.4960 0.5561 0.045 Uiso 1 1 calc R . .
N2 N -0.1485(2) -0.02620(5) 1.06601(18) 0.049(5) Uiso 0.50 1 d PR A 1
C16 C -0.2749(2) -0.02244(5) 1.13179(18) 0.056(6) Uiso 0.50 1 d PR A 1
H16 H -0.3146 0.0109 1.1497 0.067 Uiso 0.50 1 d PR B 1
C17 C -0.3429(2) -0.06823(5) 1.17129(18) 0.041(5) Uiso 0.50 1 d PR A 1
H17 H -0.4285 -0.0657 1.2159 0.049 Uiso 0.50 1 d PR C 1
C18 C -0.2845(2) -0.11778(5) 1.14498(18) 0.029(4) Uiso 0.50 1 d PR A 1
H18 H -0.3307 -0.1486 1.1717 0.035 Uiso 0.50 1 d PR D 1
C19 C -0.1581(2) -0.12154(5) 1.07920(18) 0.023(3) Uiso 0.50 1 d PR A 1
C21B C -0.0946(2) -0.17284(5) 1.04889(18) 0.048(5) Uiso 0.50 1 d PR A 1
C20 C -0.0901(2) -0.07575(5) 1.03970(18) 0.024(3) Uiso 0.50 1 d PR . 1
N1 N 0.3690(2) 0.31876(5) 0.55746(18) 0.0181(14) Uani 1 1 d R . .
O1A O 0.6477(2) 0.23290(5) 0.71198(18) 0.0208(12) Uani 1 1 d R . .
O1B O 0.6974(2) 0.17416(5) 0.88894(18) 0.0258(13) Uani 1 1 d R . .
O2 O 0.3367(2) 0.19576(5) 0.55917(18) 0.0290(14) Uani 1 1 d R . .
O3 O 0.3271(2) 0.21337(5) 0.85896(18) 0.0255(12) Uani 1 1 d R . .
H3A H 0.3222 0.2090 0.9410 0.038 Uiso 1 1 calc R . .
O4 O 0.0229(2) 0.19222(5) 0.64080(18) 0.0245(11) Uani 1 1 d R . .
O5 O 0.1463(2) 0.09465(5) 0.92800(18) 0.0205(12) Uani 1 1 d R . .
H5A H 0.2268 0.1135 0.9839 0.031 Uiso 1 1 calc R . .
O6A O -0.1660(2) 0.05277(5) 0.79527(18) 0.0343(15) Uani 1 1 d R . .
O6B O -0.2260(2) 0.10565(5) 0.60301(18) 0.0354(15) Uani 1 1 d R . .
Mn1 Mn 0.5000(2) 0.25259(5) 0.50000(18) 0.0176(4) Uani 1 2 d SR . .
Mn2 Mn 0.0000(2) 0.03578(5) 1.00000(18) 0.0308(5) Uani 1 2 d SR . .
N3 N -0.1122(2) -0.03008(5) 1.04697(18) 0.031(3) Uiso 0.50 1 d PR A 2
C22 C -0.0489(2) -0.07818(5) 1.01582(18) 0.021(3) Uiso 0.50 1 d PR . 2
C23 C -0.1108(2) -0.12566(5) 1.05211(18) 0.024(3) Uiso 0.50 1 d PR . 2
C24 C -0.2360(2) -0.12503(5) 1.11954(18) 0.023(3) Uiso 0.50 1 d PR A 2
H24 H -0.2780 -0.1570 1.1442 0.027 Uiso 0.50 1 calc PR E 2
C25 C -0.2993(2) -0.07693(5) 1.15069(18) 0.026(4) Uiso 0.50 1 d PR A 2
H25 H -0.3841 -0.0765 1.1964 0.031 Uiso 0.50 1 calc PR F 2
C26 C -0.2374(2) -0.02946(5) 1.11440(18) 0.015(3) Uiso 0.50 1 d PR A 2
H26 H -0.2803 0.0029 1.1356 0.018 Uiso 0.50 1 calc PR G 2
C27 C -0.0357(2) -0.17240(5) 1.01993(18) 0.029(4) Uiso 0.50 1 d PR . 2
H27 H -0.0711 -0.2050 1.0465 0.035 Uiso 0.50 1 calc PR H 2
O1W O 0.9894(8) 0.2696(2) 0.8497(7) 0.0343(14) Uani 1 1 d . . .
O2W O -0.556(2) 0.0286(6) 0.6539(16) 0.047(3) Uiso 0.50 1 d P . .
O3W O -0.5000 0.0376(8) 0.5000 0.043(4) Uiso 0.50 2 d SP . .
O4W O -0.498(3) 0.0107(9) 0.760(2) 0.079(6) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1B C1 O1A 123.6(7) . .
O1B C1 C2 120.1(7) . .
O1A C1 C2 116.3(6) . .
O2 C2 C1 109.3(6) . .
O2 C2 C3 113.2(6) . .
C1 C2 C3 108.4(6) . .
O3 C3 C4 110.9(6) . .
O3 C3 C2 108.7(6) . .
C4 C3 C2 112.0(6) . .
O4 C4 C5 105.6(6) . .
O4 C4 C3 109.7(6) . .
C5 C4 C3 112.5(6) . .
O5 C5 C4 114.3(6) . .
O5 C5 C6 108.5(6) . .
C4 C5 C6 110.7(7) . .
O6B C6 O6A 123.7(7) . .
O6B C6 C5 121.2(7) . .
O6A C6 C5 115.1(7) . .
N1 C10 C11 128.6(8) . .
C12 C11 C10 119.0(9) . .
C11 C12 C13 119.3(8) . .
C15 C13 C12 124.1(7) . .
C15 C13 C14 118.6(8) . .
C12 C13 C14 117.2(8) . .
C13 C14 C14 118.9(5) . 2_656
C13 C14 N1 124.9(7) . .
C14 C14 N1 116.2(3) 2_656 .
C13 C15 C15 122.4(4) . 2_656
C16 N2 C20 119.9 . .
C16 N2 Mn2 130.6 . .
C20 N2 Mn2 109.4 . .
N2 C16 C17 119.8 . .
C16 C17 C18 120.3 . .
C19 C18 C17 119.9 . .
C18 C19 C20 119.8 . .
C18 C19 C21B 121.4 . .
C20 C19 C21B 118.7 . .
C19 C20 N2 120.3 . .
C19 C20 C20 123.6 . 2_557
N2 C20 C20 116.0 . 2_557
C10 N1 C14 110.8(5) . .
C10 N1 Mn1 134.2(4) . .
C14 N1 Mn1 114.7(3) . .
C1 O1A Mn1 120.4(4) . .
O1A Mn1 O1A 152.0 . 2_656
O1A Mn1 N1 94.4 . .
O1A Mn1 N1 107.37(7) 2_656 .
O1A Mn1 N1 107.37(9) . 2_656
O1A Mn1 N1 94.44(13) 2_656 2_656
N1 Mn1 N1 78.15(8) . 2_656
O1A Mn1 O2 86.02(9) . 2_656
O1A Mn1 O2 75.35(10) 2_656 2_656
N1 Mn1 O2 170.56(7) . 2_656
N1 Mn1 O2 92.70(14) 2_656 2_656
O6A Mn2 N3 102.52(13) 2_557 2_557
O6A Mn2 N3 97.66(6) 2_557 .
N3 Mn2 N3 69.16(9) 2_557 .
O6A Mn2 O5 76.46(10) 2_557 2_557
N3 Mn2 O5 167.88(16) 2_557 2_557
N3 Mn2 O5 98.89(7) . 2_557
O6A Mn2 N2 102.42(13) 2_557 2_557
N3 Mn2 N2 10.1 2_557 2_557
N3 Mn2 N2 79.19(7) . 2_557
O5 Mn2 N2 177.67(15) 2_557 2_557
O6A Mn2 N2 95.02(8) 2_557 .
N3 Mn2 N2 79.19(9) 2_557 .
N3 Mn2 N2 10.1 . .
O5 Mn2 N2 88.84(7) 2_557 .
N2 Mn2 N2 89.23(7) 2_557 .
C26 N3 C22 119.8 . .
C26 N3 Mn2 123.8 . .
C22 N3 Mn2 116.2 . .
C22 C22 N3 119.0 2_557 .
C22 C22 C23 120.0 2_557 .
N3 C22 C23 120.3 . .
C24 C23 C22 119.8 . .
C24 C23 C27 123.8 . .
C22 C23 C27 116.4 . .
C24 C23 C27 143.72(7) . 2_557
C22 C23 C27 96.43(7) . 2_557
C27 C23 C27 19.94(7) . 2_557
C23 C24 C25 119.8 . .
C24 C25 C26 120.3 . .
N3 C26 C25 119.8 . .
C27 C27 C23 123.1 2_557 .
C27 C27 C23 36.97(7) 2_557 2_557
C23 C27 C23 86.29(7) . 2_557
O4W O2W O3W 137.7(18) . .
O2W O3W O2W 165.1(18) 2_456 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1B 1.216(8) .
C1 O1A 1.325(9) .
C1 C2 1.536(11) .
C2 O2 1.444(8) .
C2 C3 1.549(10) .
C3 O3 1.438(8) .
C3 C4 1.545(10) .
C4 O4 1.414(8) .
C4 C5 1.541(10) .
C5 O5 1.464(8) .
C5 C6 1.542(11) .
C6 O6B 1.202(9) .
C6 O6A 1.349(9) .
C10 N1 1.316(8) .
C10 C11 1.402(12) .
C11 C12 1.384(15) .
C12 C13 1.402(15) .
C13 C15 1.351(10) .
C13 C14 1.420(11) .
C14 C14 1.452(17) 2_656
C14 N1 1.468(8) .
C15 C15 1.376(4) 2_656
N2 C16 1.4025 .
N2 C20 1.4096 .
N2 Mn2 2.2265 .
C16 C17 1.4088 .
C17 C18 1.4095 .
C18 C19 1.4025 .
C19 C20 1.4088 .
C19 C21B 1.4793 .
C20 C20 1.893(4) 2_557
N1 Mn1 2.1798 .
O1A Mn1 2.0791 .
Mn1 O1A 2.079(3) 2_656
Mn1 N1 2.180(2) 2_656
Mn1 O2 2.183(3) 2_656
Mn2 O6A 2.044(3) 2_557
Mn2 N3 2.046(2) 2_557
Mn2 N3 2.0458 .
Mn2 O5 2.189(3) 2_557
Mn2 N2 2.226(3) 2_557
N3 C26 1.4027 .
N3 C22 1.4091 .
C22 C22 0.951(4) 2_557
C22 C23 1.4092 .
C23 C24 1.4027 .
C23 C27 1.4286 .
C23 C27 1.990(3) 2_557
C24 C25 1.4091 .
C25 C26 1.4092 .
C27 C27 0.810(4) 2_557
C27 C23 1.990(3) 2_557
O2W O4W 1.09(2) .
O2W O3W 1.763(15) .
O3W O2W 1.763(15) 2_456
