#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011591.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_2011591
loop_
_publ_author_name
'Okabe, Nobuo'
'Oya, Naomi'
_publ_section_title
;Bis(μ-pyridine-2,6-carboxylato-O,N,O':O)bis[triaquamanganese(II)]--pyridine-2,6-dicarboxylic
 acid (1/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1417
_journal_paper_doi               10.1107/S0108270100012786
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn2 (C7 H3 N O4)2 (H2 O)6], 2C7 H5 N O4'
_chemical_formula_moiety         'C14 H18 Mn2 N2 O14,2(C7 H5 N O4)'
_chemical_formula_sum            'C28 H28 Mn2 N4 O22'
_chemical_formula_weight         882.42
_chemical_name_systematic
;
Bis(μ-pyridine-2,6-carboxylato-N,O,O':O)bis[triaquamanganese(II)]--
pyridine-2,6-dicarboxylic acid (1/2)
;
_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_type_scat_source
;
International Tables for X-ray Crystallography Vol.IV
;
_cell_angle_alpha                90
_cell_angle_beta                 97.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.166(3)
_cell_length_b                   14.603(3)
_cell_length_c                   12.192(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     1618.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution
'SAPI91 (Fan, 1991) and DIRDIF (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full .9997
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4093
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .887
_exptl_absorpt_correction_T_max  .915
_exptl_absorpt_correction_T_min  .816
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pillar
_exptl_crystal_size_max          .600
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .100
_refine_diff_density_max         .58
_refine_diff_density_min         -.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3711
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + {0.06000[Max(Fo²,0) + 2Fc²]/3}²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                2524
_reflns_number_total             3711
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            bk1553.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 42 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
{0.06000[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(Fo^2^) + {0.06000[Max(Fo^2^,0) +
2Fc^2^]/3}^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011591
_cod_database_fobs_code          2011591
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Mn1 .08193(5) .08403(3) .40568(3) .02320(10) Uani ? ?
O1 -.2031(2) .14090(10) .6562(2) .0328(5) Uani ? ?
O2 -.0740(2) .06720(10) .53900(10) .0242(5) Uani ? ?
O3 .1370(2) .35630(10) .2437(2) .0302(5) Uani ? ?
O4 .1482(2) .20750(10) .2831(2) .0319(5) Uani ? ?
O5 .6277(3) .3966(2) -.2210(2) .0465(7) Uani ? ?
O6 .5763(2) .42570(10) -.0496(2) .0377(6) Uani ? ?
O7 .2985(3) .07290(10) .0930(2) .0462(7) Uani ? ?
O8 .3021(3) .22140(10) .1282(2) .0427(7) Uani ? ?
O9 .2510(2) .03250(10) .3119(2) .0350(6) Uani ? ?
O10 -.0898(2) .04020(10) .2742(2) .0306(5) Uani ? ?
O11 .2742(2) .09620(10) .5468(2) .0287(5) Uani ? ?
N1 -.0162(2) .22270(10) .4421(2) .0203(5) Uani ? ?
N2 .4542(2) .25890(10) -.0362(2) .0236(5) Uani ? ?
C1 -.0992(3) .2279(2) .5242(2) .0215(6) Uani ? ?
C2 -.1576(3) .3090(2) .5566(2) .0288(7) Uani ? ?
C3 -.1304(4) .3887(2) .5014(2) .0335(8) Uani ? ?
C4 -.0452(3) .3842(2) .4156(2) .0287(7) Uani ? ?
C5 .0104(3) .3000(2) .3885(2) .0226(6) Uani ? ?
C6 -.1282(3) .1381(2) .5787(2) .0222(6) Uani ? ?
C7 .1055(3) .2888(2) .2973(2) .0238(6) Uani ? ?
C8 .5279(3) .2767(2) -.1221(2) .0265(7) Uani ? ?
C9 .5600(3) .2108(2) -.1972(2) .0343(8) Uani ? ?
C10 .5170(4) .1215(2) -.1827(3) .0378(8) Uani ? ?
C11 .4437(3) .1011(2) -.0938(2) .0324(7) Uani ? ?
C12 .4140(3) .1721(2) -.0232(2) .0247(6) Uani ? ?
C13 .5806(3) .3731(2) -.1362(2) .0319(7) Uani ? ?
C14 .3316(3) .1509(2) .0724(2) .0267(7) Uani ? ?
H1 -.2157 .3104 .6158 .0340 Uani ? ?
H2 -.1701 .4452 .5216 .0397 Uani ? ?
H3 -.0252 .4379 .3761 .0345 Uani ? ?
H4 .6096 .2271 -.2582 .0412 Uani ? ?
H5 .5375 .0748 -.2329 .0455 Uani ? ?
H6 .4139 .0400 -.0807 .0385 Uani ? ?
H7 .6120 .4797 -.0697 .0439 Uani ? ?
H8 .2302 .2048 .1774 .0439 Uani ? ?
H9 .2632 .0516 .2498 .0439 Uani ? ?
H10 .2596 -.0288 .3228 .0439 Uani ? ?
H11 -.0965 -.0190 .2787 .0439 Uani ? ?
H12 -.1867 .0565 .2816 .0439 Uani ? ?
H13 .3319 .1379 .5269 .0439 Uani ? ?
H14 .2356 .1181 .6015 .0439 Uani ? ?
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
_geom_angle_publ_flag
O2 Mn1 O2 . 3_556 69.39(7) yes
O2 Mn1 O4 . . 136.61(6) yes
O2 Mn1 O9 . . 151.61(7) yes
O2 Mn1 O10 . . 91.87(7) yes
O2 Mn1 O11 . . 88.06(7) yes
O2 Mn1 N1 . . 70.29(7) yes
O4 Mn1 O9 . . 71.71(7) yes
O4 Mn1 O10 . . 88.83(7) yes
O4 Mn1 O11 . . 99.85(7) yes
O4 Mn1 N1 . . 66.67(7) yes
O9 Mn1 O10 . . 90.41(8) yes
O9 Mn1 O11 . . 83.76(8) yes
O9 Mn1 N1 . . 137.26(7) yes
O10 Mn1 O11 . . 167.40(7) yes
O10 Mn1 N1 . . 97.91(7) yes
O11 Mn1 N1 . . 93.93(7) yes
Mn1 O2 C6 . . 119.2(2) no
Mn1 O2 C6 3_556 . 129.7(2) no
Mn1 O4 C7 . . 119.7(2) no
Mn1 N1 C1 . . 118.2(2) no
Mn1 N1 C5 . . 123.4(2) no
C1 N1 C5 . . 118.3(2) no
C8 N2 C12 . . 116.9(2) no
N1 C1 C2 . . 122.9(2) no
N1 C1 C6 . . 115.5(2) no
C2 C1 C6 . . 121.6(2) no
C1 C2 C3 . . 118.8(2) no
C2 C3 C4 . . 118.9(2) no
C3 C4 C5 . . 118.8(2) no
N1 C5 C4 . . 122.3(2) no
N1 C5 C7 . . 115.2(2) no
C4 C5 C7 . . 122.5(2) no
O1 C6 O2 . . 126.9(2) no
O1 C6 C1 . . 117.0(2) no
O2 C6 C1 . . 116.1(2) no
O3 C7 O4 . . 125.2(2) no
O3 C7 C5 . . 119.9(2) no
O4 C7 C5 . . 114.9(2) no
N2 C8 C9 . . 123.4(3) no
N2 C8 C13 . . 118.2(2) no
C9 C8 C13 . . 118.4(2) no
C8 C9 C10 . . 118.9(3) no
C9 C10 C11 . . 118.8(3) no
C10 C11 C12 . . 118.5(3) no
N2 C12 C11 . . 123.5(2) no
N2 C12 C14 . . 117.6(2) no
C11 C12 C14 . . 118.9(2) no
O5 C13 O6 . . 124.7(3) no
O5 C13 C8 . . 121.0(3) no
O6 C13 C8 . . 114.3(2) no
O7 C14 O8 . . 124.6(3) no
O7 C14 C12 . . 121.3(2) no
O8 C14 C12 . . 114.1(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O2 . . 2.312(2) yes
Mn1 O2 . 3_556 2.313(2) yes
Mn1 O4 . . 2.467(2) yes
Mn1 O9 . . 2.176(2) yes
Mn1 O10 . . 2.192(2) yes
Mn1 O11 . . 2.305(2) yes
Mn1 N1 . . 2.283(2) yes
O1 C6 . . 1.238(3) yes
O2 C6 . . 1.271(3) yes
O3 C7 . . 1.238(3) yes
O4 C7 . . 1.269(3) yes
O5 C13 . . 1.220(4) yes
O6 C13 . . 1.311(4) yes
O7 C14 . . 1.215(3) yes
O8 C14 . . 1.281(3) yes
N1 C1 . . 1.336(3) no
N1 C5 . . 1.342(3) no
N2 C8 . . 1.343(3) no
N2 C12 . . 1.334(3) no
C1 C2 . . 1.379(4) no
C1 C6 . . 1.509(3) no
C2 C3 . . 1.382(4) no
C3 C4 . . 1.386(4) no
C4 C5 . . 1.388(4) no
C5 C7 . . 1.507(4) no
C8 C9 . . 1.387(4) no
C8 C13 . . 1.505(4) no
C9 C10 . . 1.379(4) no
C10 C11 . . 1.380(4) no
C11 C12 . . 1.397(4) no
C12 C14 . . 1.500(4) no
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
_geom_hbond_publ_flag
O6 H7 O11 2_655 .90 2.0 2.841(2) 156 yes
O8 H8 O4 . .98 1.57 2.507(3) 158 yes
O9 H10 O1 3_556 .91 1.75 2.608(2) 158 yes
O9 H9 O7 . .83 2.00 2.821(3) 169 yes
O10 H11 O3 2_545 .87 1.87 2.724(2) 167 yes
O10 H12 O5 4_455 .94 1.83 2.756(3) 170 yes
O11 H13 O8 4_555 .86 2.43 2.842(3) 110 yes
O11 H14 O3 4_555 .86 2.09 2.934(3) 168 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mn1 O2 C6 O1 . . -173.7(2) no
Mn1 O2 C6 C1 . . 7.1(3) no
Mn1 O4 C7 O3 . . 177.1(2) no
Mn1 O4 C7 C5 . . -2.4(3) no
Mn1 N1 C1 C2 . . 176.7(2) no
Mn1 N1 C1 C6 . . -4.5(3) no
Mn1 N1 C5 C4 . . -177.0(2) no
Mn1 N1 C5 C7 . . 2.7(3) no
O2 Mn1 O2 C6 3_556 3_556 171.9(3) no
O2 Mn1 O4 C7 . . 10.4(3) no
O2 Mn1 N1 C1 . . 5.8(2) no
O2 Mn1 N1 C5 . . -177.2(2) no
O4 Mn1 O2 C6 . . -14.4(2) no
O4 Mn1 N1 C1 . . -179.8(2) no
O4 Mn1 N1 C5 . . -2.8(2) no
O9 Mn1 O2 C6 . . 161.0(2) no
O9 Mn1 O4 C7 . . -167.3(2) no
O9 Mn1 N1 C1 . . -165.8(2) no
O9 Mn1 N1 C5 . . 11.2(3) no
O10 Mn1 O2 C6 . . -104.7(2) no
O10 Mn1 O4 C7 . . 101.9(2) no
O10 Mn1 N1 C1 . . 94.9(2) no
O10 Mn1 N1 C5 . . -88.0(2) no
O11 Mn1 O2 C6 . . 87.9(2) no
O11 Mn1 O4 C7 . . -87.3(2) no
O11 Mn1 N1 C1 . . -80.8(2) no
O11 Mn1 N1 C5 . . 96.3(2) no
N1 Mn1 O2 C6 . . -7.0(2) no
N1 Mn1 O4 C7 . . 2.7(2) no
