#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/50/2015087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015087
loop_
_publ_author_name
'Schmidt, Martin U.'
'Alig, Edith'
'Fink, Lothar'
'Bolte, Michael'
'Panisch, Robin'
'Pashchenko, Volodymyr'
'Wolf, Bernd'
'Lang, Michael'
_publ_section_title
;
 Magnetic properties of two double-layer structures built from
 hydroxynaphthoic acids and manganese
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m361
_journal_page_last               m364
_journal_paper_doi               10.1107/S0108270105015659
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C11 H7 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H18 Mn O8'
_chemical_formula_sum            'C22 H18 Mn O8'
_chemical_formula_weight         465.30
_chemical_name_systematic
;
catena-poly[[diaquamanganese(II)]bis(μ-3-hydroxy-2-naphthoato-κ²O:O')]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.815(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2616(17)
_cell_length_b                   7.3476(5)
_cell_length_c                   15.5360(15)
_cell_measurement_reflns_used    20695
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     1928.7(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0872
_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)+(0.0999P)²+24.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3118
_refine_ls_wR_factor_ref         0.3159
_reflns_number_gt                3911
_reflns_number_total             4535
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1467.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.51716(8) 0.57041(16) 0.36795(9) 0.0204(3) Uani d . 1 . . Mn
O1W 0.5828(4) 0.8207(9) 0.3530(4) 0.0312(15) Uani d . 1 . . O
H1WA 0.5776 0.9190 0.3247 0.037 Uiso d R 1 . . H
H1WB 0.6253 0.7941 0.3375 0.037 Uiso d R 1 . . H
O2W 0.4604(4) 0.3071(8) 0.3562(5) 0.0279(13) Uani d . 1 . . O
H2WA 0.4914 0.2616 0.3268 0.033 Uiso d R 1 . . H
H2WB 0.4409 0.2237 0.3820 0.033 Uiso d R 1 . . H
C1 0.7360(5) 0.2761(13) 0.4748(6) 0.0269(18) Uani d . 1 . . C
H1 0.7401 0.4016 0.4618 0.032 Uiso calc R 1 . . H
C2 0.6716(5) 0.2165(11) 0.5058(5) 0.0207(16) Uani d . 1 . . C
C21 0.6079(5) 0.3488(12) 0.5182(6) 0.0232(17) Uani d . 1 . . C
O21 0.6062(4) 0.5034(9) 0.4831(4) 0.0268(13) Uani d . 1 . . O
O22 0.5581(4) 0.2933(9) 0.5621(4) 0.0264(13) Uani d . 1 . . O
C3 0.6655(5) 0.0289(12) 0.5264(6) 0.0234(17) Uani d . 1 . . C
O3 0.6034(4) -0.0341(9) 0.5590(5) 0.0317(15) Uani d . 1 . . O
H3 0.5761 0.0541 0.5699 0.048 Uiso d R 1 . . H
C4 0.7217(5) -0.0924(13) 0.5109(6) 0.0275(18) Uani d . 1 . . C
H4 0.7158 -0.2181 0.5225 0.033 Uiso calc R 1 . . H
C5 0.7884(5) -0.0333(14) 0.4778(6) 0.0298(19) Uani d . 1 . . C
C6 0.8452(6) -0.1569(17) 0.4592(7) 0.040(2) Uani d . 1 . . C
H6 0.8393 -0.2835 0.4685 0.047 Uiso calc R 1 . . H
C7 0.9092(7) -0.094(2) 0.4277(8) 0.046(3) Uani d . 1 . . C
H7 0.9469 -0.1780 0.4143 0.056 Uiso calc R 1 . . H
C8 0.9193(6) 0.093(2) 0.4150(8) 0.046(3) Uani d . 1 . . C
H8 0.9648 0.1356 0.3956 0.055 Uiso calc R 1 . . H
C9 0.8635(6) 0.2153(18) 0.4308(7) 0.038(2) Uani d . 1 . . C
H9 0.8701 0.3414 0.4207 0.046 Uiso calc R 1 . . H
C10 0.7966(5) 0.1548(15) 0.4617(6) 0.0290(19) Uani d . 1 . . C
C1A 0.2826(5) 0.6092(13) 0.2772(6) 0.0237(17) Uani d . 1 . . C
H1A 0.3161 0.5062 0.2784 0.028 Uiso calc R 1 . . H
C2A 0.3089(5) 0.7748(12) 0.2562(5) 0.0226(16) Uani d . 1 . . C
C21A 0.3899(5) 0.7946(11) 0.2377(5) 0.0202(16) Uani d . 1 . . C
O21A 0.4349(4) 0.6537(8) 0.2427(4) 0.0228(12) Uani d . 1 . . O
O22A 0.4129(4) 0.9514(8) 0.2189(4) 0.0263(13) Uani d . 1 . . O
C3A 0.2585(5) 0.9301(13) 0.2533(7) 0.0276(18) Uani d . 1 . . C
O3A 0.2797(4) 1.0989(10) 0.2304(6) 0.0382(17) Uani d . 1 . . O
H3A 0.3262 1.0956 0.2216 0.057 Uiso d R 1 . . H
C4A 0.1847(5) 0.9118(13) 0.2743(7) 0.031(2) Uani d . 1 . . C
H4A 0.1518 1.0159 0.2732 0.037 Uiso calc R 1 . . H
C5A 0.1578(5) 0.7426(13) 0.2970(6) 0.0273(18) Uani d . 1 . . C
C6A 0.0817(6) 0.7196(15) 0.3179(7) 0.035(2) Uani d . 1 . . C
H6A 0.0482 0.8220 0.3187 0.042 Uiso calc R 1 . . H
C7A 0.0565(6) 0.5488(17) 0.3370(8) 0.042(3) Uani d . 1 . . C
H7A 0.0054 0.5345 0.3498 0.050 Uiso calc R 1 . . H
C8A 0.1050(6) 0.3975(15) 0.3379(8) 0.037(2) Uani d . 1 . . C
H8A 0.0870 0.2814 0.3523 0.044 Uiso calc R 1 . . H
C9A 0.1781(6) 0.4140(14) 0.3182(7) 0.034(2) Uani d . 1 . . C
H9A 0.2103 0.3090 0.3184 0.040 Uiso calc R 1 . . H
C10A 0.2066(5) 0.5861(12) 0.2973(7) 0.0256(16) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O22 Mn1 O2W 3_666 . 98.8(2)
O22 Mn1 O21 3_666 . 95.2(3)
O2W Mn1 O21 . . 95.7(3)
O22 Mn1 O22A 3_666 2_645 172.4(3)
O2W Mn1 O22A . 2_645 83.5(2)
O21 Mn1 O22A . 2_645 91.8(3)
O22 Mn1 O1W 3_666 . 92.4(3)
O2W Mn1 O1W . . 167.4(3)
O21 Mn1 O1W . . 89.0(2)
O22A Mn1 O1W 2_645 . 84.7(3)
O22 Mn1 O21A 3_666 . 88.3(2)
O2W Mn1 O21A . . 88.6(2)
O21 Mn1 O21A . . 174.0(2)
O22A Mn1 O21A 2_645 . 84.5(2)
O1W Mn1 O21A . . 85.9(2)
Mn1 O1W H1WA . . 140.5
Mn1 O1W H1WB . . 109.6
H1WA O1W H1WB . . 93.3
Mn1 O2W H2WA . . 94.3
Mn1 O2W H2WB . . 146.4
H2WA O2W H2WB . . 109.3
C2 C1 C10 . . 121.6(9)
C2 C1 H1 . . 119.2
C10 C1 H1 . . 119.2
C1 C2 C3 . . 119.5(8)
C1 C2 C21 . . 120.2(8)
C3 C2 C21 . . 120.3(8)
O21 C21 O22 . . 124.4(8)
O21 C21 C2 . . 118.6(8)
O22 C21 C2 . . 116.9(8)
C21 O21 Mn1 . . 120.9(6)
C21 O22 Mn1 . 3_666 132.9(6)
O3 C3 C4 . . 118.9(8)
O3 C3 C2 . . 121.1(8)
C4 C3 C2 . . 120.0(8)
C3 O3 H3 . . 109.4
C3 C4 C5 . . 121.2(9)
C3 C4 H4 . . 119.4
C5 C4 H4 . . 119.4
C6 C5 C10 . . 119.5(10)
C6 C5 C4 . . 121.8(10)
C10 C5 C4 . . 118.7(8)
C7 C6 C5 . . 120.0(12)
C7 C6 H6 . . 120.0
C5 C6 H6 . . 120.0
C6 C7 C8 . . 120.6(11)
C6 C7 H7 . . 119.7
C8 C7 H7 . . 119.7
C9 C8 C7 . . 120.2(11)
C9 C8 H8 . . 119.9
C7 C8 H8 . . 119.9
C8 C9 C10 . . 120.5(12)
C8 C9 H9 . . 119.7
C10 C9 H9 . . 119.7
C5 C10 C1 . . 118.8(9)
C5 C10 C9 . . 119.1(9)
C1 C10 C9 . . 122.0(10)
C2A C1A C10A . . 121.8(8)
C2A C1A H1A . . 119.1
C10A C1A H1A . . 119.1
C1A C2A C3A . . 119.4(8)
C1A C2A C21A . . 120.3(8)
C3A C2A C21A . . 120.3(8)
O22A C21A O21A . . 121.9(7)
O22A C21A C2A . . 118.8(7)
O21A C21A C2A . . 119.3(7)
C21A O21A Mn1 . . 122.5(5)
C21A O22A Mn1 . 2_655 138.4(6)
O3A C3A C4A . . 117.3(8)
O3A C3A C2A . . 122.8(8)
C4A C3A C2A . . 119.9(9)
C3A O3A H3A . . 109.4
C3A C4A C5A . . 120.9(9)
C3A C4A H4A . . 119.5
C5A C4A H4A . . 119.5
C4A C5A C10A . . 119.5(8)
C4A C5A C6A . . 122.1(9)
C10A C5A C6A . . 118.3(9)
C7A C6A C5A . . 120.1(10)
C7A C6A H6A . . 119.9
C5A C6A H6A . . 119.9
C6A C7A C8A . . 120.9(9)
C6A C7A H7A . . 119.5
C8A C7A H7A . . 119.5
C9A C8A C7A . . 120.7(10)
C9A C8A H8A . . 119.7
C7A C8A H8A . . 119.7
C8A C9A C10A . . 120.7(10)
C8A C9A H9A . . 119.6
C10A C9A H9A . . 119.6
C5A C10A C9A . . 119.2(8)
C5A C10A C1A . . 118.3(8)
C9A C10A C1A . . 122.5(8)
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 O22 3_666 2.109(6) y
Mn1 O2W . 2.159(6) y
Mn1 O21 . 2.163(6) y
Mn1 O22A 2_645 2.170(6) y
Mn1 O1W . 2.198(7) y
Mn1 O21A . 2.246(6) y
O1W H1WA . 0.8400 ?
O1W H1WB . 0.8399 ?
O2W H2WA . 0.8399 ?
O2W H2WB . 0.8400 ?
C1 C2 . 1.370(12) ?
C1 C10 . 1.421(13) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.424(12) ?
C2 C21 . 1.510(12) ?
C21 O21 . 1.258(11) ?
C21 O22 . 1.269(11) ?
O22 Mn1 3_666 2.109(6) ?
C3 O3 . 1.356(11) ?
C3 C4 . 1.375(12) ?
O3 H3 . 0.8400 ?
C4 C5 . 1.421(13) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.409(13) ?
C5 C10 . 1.417(15) ?
C6 C7 . 1.378(17) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.41(2) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.373(16) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.411(13) ?
C9 H9 . 0.9500 ?
C1A C2A . 1.361(13) ?
C1A C10A . 1.419(12) ?
C1A H1A . 0.9500 ?
C2A C3A . 1.429(12) ?
C2A C21A . 1.492(11) ?
C21A O22A . 1.272(10) ?
C21A O21A . 1.287(10) ?
O22A Mn1 2_655 2.170(6) ?
C3A O3A . 1.361(12) ?
C3A C4A . 1.385(13) ?
O3A H3A . 0.8429 ?
C4A C5A . 1.397(13) ?
C4A H4A . 0.9500 ?
C5A C10A . 1.425(12) ?
C5A C6A . 1.428(12) ?
C6A C7A . 1.379(16) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.390(16) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.363(14) ?
C8A H8A . 0.9500 ?
C9A C10A . 1.418(13) ?
C9A H9A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O22 . 0.84 1.78 2.533(9) 148
O3A H3A O22A . 0.84 1.84 2.582(9) 146
O1W H1WA O21A 2_655 0.84 2.01 2.846(9) 180
O1W H1WB O3A 2_645 0.84 2.56 3.351(10) 157
O2W H2WA O21A 2_645 0.84 1.99 2.834(9) 180
O2W H2WB O3 3_656 0.84 1.91 2.751(9) 180
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C10 C1 C2 C3 . . 0.8(13)
C10 C1 C2 C21 . . -179.5(8)
C1 C2 C21 O21 . . 14.7(12)
C3 C2 C21 O21 . . -165.5(8)
C1 C2 C21 O22 . . -167.2(8)
C3 C2 C21 O22 . . 12.6(12)
O22 C21 O21 Mn1 . . -72.0(10)
C2 C21 O21 Mn1 . . 106.0(8)
O22 Mn1 O21 C21 3_666 . 98.1(7)
O2W Mn1 O21 C21 . . -1.3(7)
O22A Mn1 O21 C21 2_645 . -84.9(7)
O1W Mn1 O21 C21 . . -169.5(7)
O21 C21 O22 Mn1 . 3_666 -24.2(13)
C2 C21 O22 Mn1 . 3_666 157.8(6)
C1 C2 C3 O3 . . 178.6(8)
C21 C2 C3 O3 . . -1.2(12)
C1 C2 C3 C4 . . -3.4(13)
C21 C2 C3 C4 . . 176.8(8)
O3 C3 C4 C5 . . -179.2(8)
C2 C3 C4 C5 . . 2.7(14)
C3 C4 C5 C6 . . -178.1(9)
C3 C4 C5 C10 . . 0.6(14)
C10 C5 C6 C7 . . 1.6(15)
C4 C5 C6 C7 . . -179.7(10)
C5 C6 C7 C8 . . 1.0(18)
C6 C7 C8 C9 . . -2.6(19)
C7 C8 C9 C10 . . 1.5(17)
C6 C5 C10 C1 . . 175.6(9)
C4 C5 C10 C1 . . -3.2(13)
C6 C5 C10 C9 . . -2.7(14)
C4 C5 C10 C9 . . 178.5(9)
C2 C1 C10 C5 . . 2.5(13)
C2 C1 C10 C9 . . -179.2(9)
C8 C9 C10 C5 . . 1.1(15)
C8 C9 C10 C1 . . -177.1(10)
C10A C1A C2A C3A . . -0.7(14)
C10A C1A C2A C21A . . 178.4(8)
C1A C2A C21A O22A . . -179.6(8)
C3A C2A C21A O22A . . -0.4(12)
C1A C2A C21A O21A . . -0.7(12)
C3A C2A C21A O21A . . 178.4(8)
O22A C21A O21A Mn1 . . 89.2(9)
C2A C21A O21A Mn1 . . -89.6(8)
O22 Mn1 O21A C21A 3_666 . 25.1(6)
O2W Mn1 O21A C21A . . 123.9(6)
O22A Mn1 O21A C21A 2_645 . -152.5(6)
O1W Mn1 O21A C21A . . -67.5(6)
O21A C21A O22A Mn1 . 2_655 38.7(14)
C2A C21A O22A Mn1 . 2_655 -142.5(7)
C1A C2A C3A O3A . . -178.0(9)
C21A C2A C3A O3A . . 2.8(14)
C1A C2A C3A C4A . . 1.9(14)
C21A C2A C3A C4A . . -177.2(9)
O3A C3A C4A C5A . . 178.9(9)
C2A C3A C4A C5A . . -1.0(15)
C3A C4A C5A C10A . . -1.0(15)
C3A C4A C5A C6A . . -179.3(9)
C4A C5A C6A C7A . . 177.8(10)
C10A C5A C6A C7A . . -0.6(15)
C5A C6A C7A C8A . . 1.2(18)
C6A C7A C8A C9A . . -1.2(19)
C7A C8A C9A C10A . . 0.6(17)
C4A C5A C10A C9A . . -178.3(9)
C6A C5A C10A C9A . . 0.1(14)
C4A C5A C10A C1A . . 2.1(14)
C6A C5A C10A C1A . . -179.5(9)
C8A C9A C10A C5A . . -0.1(16)
C8A C9A C10A C1A . . 179.5(10)
C2A C1A C10A C5A . . -1.2(14)
C2A C1A C10A C9A . . 179.2(9)
