#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/57/2015775.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_2015775
loop_
_publ_author_name
'Wang, Huan-Yu'
'Gao, Shan'
'Huo, Li-Hua'
'Zhao, Jing-Gui'
_publ_section_title
;Poly[[[aqua(2,2'-bipyridine-κ²N,N')manganese(II)]-μ₃-acetylenedicarboxylato-κ³O:O':O'']
 monohydrate]
;
_journal_coeditor_code           AV3056
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m65
_journal_page_last               m67
_journal_paper_doi               10.1107/S0108270106056022
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C4 O4) (C10 H8 N2) (H2 O)] , H2 O'
_chemical_formula_moiety         'C14 H10 Mn N2 O5 , H2 O'
_chemical_formula_sum            'C14 H12 Mn N2 O6'
_chemical_formula_weight         359.20
_chemical_name_systematic
;
Poly[[[aqua(2,2'-bipyridine-κ²N,N')manganese(II)]-μ-
acetylenedicarboxylato-κ³O,O'O''] monohydrate]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.769(4)
_cell_length_b                   42.406(9)
_cell_length_c                   7.2170(14)
_cell_measurement_reflns_used    13207
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.06
_cell_volume                     5744(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID area-detector'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13905
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.7630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.198
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.007(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3284
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0286P)²+1.958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                3135
_reflns_number_total             3284
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3056.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_Hall     'F 2 -2d '
_cod_database_code               2015775
_cod_database_fobs_code          2015775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_type_symbol
_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
Mn Mn1 -0.581205(10) -0.287792(4) 0.40061(3) 0.01931(6) Uani d . 1
O O1W -0.60690(6) -0.25687(3) 0.1688(2) 0.0370(3) Uani d D 1
H H1W1 -0.5677(6) -0.2501(4) 0.125(3) 0.055 Uiso d D 1
H H1W2 -0.6383(7) -0.2426(4) 0.156(4) 0.055 Uiso d D 1
O O2W -0.71646(7) -0.21393(3) 0.1273(2) 0.0448(3) Uani d D 1
H H2W1 -0.7437(11) -0.2150(6) 0.034(2) 0.067 Uiso d D 1
H H2W2 -0.7409(12) -0.2137(6) 0.226(2) 0.067 Uiso d D 1
O O1 -0.47245(6) -0.28901(3) 0.26702(19) 0.0358(3) Uani d . 1
O O2 -0.46232(5) -0.24731(3) 0.08228(17) 0.0329(3) Uani d . 1
O O3 -0.19451(5) -0.28915(3) -0.04384(17) 0.0313(3) Uani d . 1
O O4 -0.19401(7) -0.29557(4) 0.2632(2) 0.0551(4) Uani d . 1
N N1 -0.59845(6) -0.33421(3) 0.25783(17) 0.0226(2) Uani d . 1
N N2 -0.53787(6) -0.32647(3) 0.58823(17) 0.0237(2) Uani d . 1
C C1 -0.63132(9) -0.33631(4) 0.0950(2) 0.0303(3) Uani d . 1
H H1 -0.6434 -0.3178 0.0330 0.036 Uiso calc R 1
C C2 -0.64816(10) -0.36500(4) 0.0144(3) 0.0405(4) Uani d . 1
H H2 -0.6722 -0.3658 -0.0982 0.049 Uiso calc R 1
C C3 -0.62851(10) -0.39237(4) 0.1043(3) 0.0408(4) Uani d . 1
H H3 -0.6390 -0.4119 0.0529 0.049 Uiso calc R 1
C C4 -0.59316(9) -0.39039(4) 0.2711(3) 0.0335(3) Uani d . 1
H H4 -0.5786 -0.4086 0.3324 0.040 Uiso calc R 1
C C5 -0.57957(7) -0.36076(3) 0.3467(2) 0.0225(3) Uani d . 1
C C6 -0.54466(7) -0.35649(3) 0.5297(2) 0.0227(3) Uani d . 1
C C7 -0.51976(8) -0.38165(3) 0.6345(3) 0.0324(3) Uani d . 1
H H7 -0.5262 -0.4023 0.5937 0.039 Uiso calc R 1
C C8 -0.48545(10) -0.37576(4) 0.7993(3) 0.0398(4) Uani d . 1
H H8 -0.4680 -0.3923 0.8705 0.048 Uiso calc R 1
C C9 -0.47719(10) -0.34488(4) 0.8581(2) 0.0405(4) Uani d . 1
H H9 -0.4534 -0.3403 0.9678 0.049 Uiso calc R 1
C C10 -0.50517(9) -0.32118(4) 0.7494(2) 0.0319(3) Uani d . 1
H H10 -0.5010 -0.3005 0.7905 0.038 Uiso calc R 1
C C11 -0.43817(7) -0.27132(3) 0.1642(2) 0.0237(3) Uani d . 1
C C12 -0.36280(8) -0.27918(3) 0.1341(3) 0.0286(3) Uani d . 1
C C13 -0.30105(8) -0.28522(3) 0.1190(2) 0.0273(3) Uani d . 1
C C14 -0.22326(8) -0.29053(3) 0.1138(2) 0.0268(3) Uani d . 1
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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
O2 Mn1 O3 6_445 9_455 106.22(4) yes
O2 Mn1 O1W 6_445 . 97.81(5) yes
O3 Mn1 O1W 9_455 . 86.60(4) yes
O2 Mn1 N1 6_445 . 160.68(4) yes
O3 Mn1 N1 9_455 . 85.41(4) yes
O1W Mn1 N1 . . 98.23(5) yes
O2 Mn1 O1 6_445 . 86.14(5) yes
O3 Mn1 O1 9_455 . 165.12(5) yes
O1W Mn1 O1 . . 83.46(4) yes
N1 Mn1 O1 . . 85.08(4) yes
O2 Mn1 N2 6_445 . 90.02(5) yes
O3 Mn1 N2 9_455 . 102.80(4) yes
O1W Mn1 N2 . . 165.64(5) yes
N1 Mn1 N2 . . 72.12(5) yes
O1 Mn1 N2 . . 85.09(4) yes
Mn1 O1W H1W1 . . 107.2(14) no
Mn1 O1W H1W2 . . 131.8(16) no
H1W1 O1W H1W2 . . 108.6(13) no
H2W1 O2W H2W2 . . 110.1(14) no
C11 O1 Mn1 . . 135.48(9) no
C11 O2 Mn1 . 6_444 135.20(9) no
C14 O3 Mn1 . 9_554 126.09(10) no
C1 N1 C5 . . 119.21(13) no
C1 N1 Mn1 . . 122.08(11) no
C5 N1 Mn1 . . 118.53(9) no
C10 N2 C6 . . 118.42(13) no
C10 N2 Mn1 . . 124.16(10) no
C6 N2 Mn1 . . 117.41(9) no
N1 C1 C2 . . 122.40(16) no
N1 C1 H1 . . 118.8 no
C2 C1 H1 . . 118.8 no
C3 C2 C1 . . 118.69(16) no
C3 C2 H2 . . 120.7 no
C1 C2 H2 . . 120.7 no
C4 C3 C2 . . 119.26(15) no
C4 C3 H3 . . 120.4 no
C2 C3 H3 . . 120.4 no
C3 C4 C5 . . 119.04(15) no
C3 C4 H4 . . 120.5 no
C5 C4 H4 . . 120.5 no
N1 C5 C4 . . 121.36(14) no
N1 C5 C6 . . 116.04(12) no
C4 C5 C6 . . 122.60(13) no
N2 C6 C7 . . 121.53(14) no
N2 C6 C5 . . 115.82(12) no
C7 C6 C5 . . 122.65(13) no
C8 C7 C6 . . 119.31(15) no
C8 C7 H7 . . 120.3 no
C6 C7 H7 . . 120.3 no
C7 C8 C9 . . 119.24(15) no
C7 C8 H8 . . 120.4 no
C9 C8 H8 . . 120.4 no
C10 C9 C8 . . 118.20(15) no
C10 C9 H9 . . 120.9 no
C8 C9 H9 . . 120.9 no
N2 C10 C9 . . 123.26(15) no
N2 C10 H10 . . 118.4 no
C9 C10 H10 . . 118.4 no
O1 C11 O2 . . 125.75(12) no
O1 C11 C12 . . 116.88(13) no
O2 C11 C12 . . 117.37(13) no
C13 C12 C11 . . 176.70(19) no
C12 C13 C14 . . 174.69(17) no
O4 C14 O3 . . 127.49(14) no
O4 C14 C13 . . 116.47(14) no
O3 C14 C13 . . 116.04(14) 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 O2 6_445 2.1454(11) yes
Mn1 O3 9_455 2.1648(11) yes
Mn1 O1W . 2.1796(12) yes
Mn1 N1 . 2.2452(12) yes
Mn1 O1 . 2.2581(12) yes
Mn1 N2 . 2.2772(12) yes
O1W H1W1 . 0.851(9) no
O1W H1W2 . 0.851(9) no
O2W H2W1 . 0.847(9) no
O2W H2W2 . 0.846(9) no
O1 C11 . 1.2360(18) yes
O2 C11 . 1.2615(18) yes
O2 Mn1 6_444 2.1454(11) no
O3 C14 . 1.260(2) yes
O3 Mn1 9_554 2.1648(11) no
O4 C14 . 1.229(2) yes
N1 C1 . 1.3304(19) no
N1 C5 . 1.3433(19) no
N2 C10 . 1.334(2) no
N2 C6 . 1.3475(18) no
C1 C2 . 1.385(2) no
C1 H1 . 0.9300 no
C2 C3 . 1.380(3) no
C2 H2 . 0.9300 no
C3 C4 . 1.377(2) no
C3 H3 . 0.9300 no
C4 C5 . 1.394(2) no
C4 H4 . 0.9300 no
C5 C6 . 1.485(2) no
C6 C7 . 1.389(2) no
C7 C8 . 1.375(2) no
C7 H7 . 0.9300 no
C8 C9 . 1.385(2) no
C8 H8 . 0.9300 no
C9 C10 . 1.379(2) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 C12 . 1.4694(19) no
C12 C13 . 1.192(2) no
C13 C14 . 1.478(2) 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
O1W H1W1 O2 . 0.85(2) 2.01(2) 2.8139(16) 159(2) yes
O1W H1W2 O2W . 0.85(2) 1.92(2) 2.7629(17) 174(2) yes
O2W H2W1 O4 6_444 0.85(2) 2.32(2) 3.145(2) 165(2) yes
O2W H2W2 O3 6_445 0.85(2) 2.06(2) 2.9054(19) 176(2) 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_1
_geom_torsion
_geom_torsion_publ_flag
O2 Mn1 O1 C11 6_445 -73.02(17) no
O3 Mn1 O1 C11 9_455 73.7(2) no
O1W Mn1 O1 C11 . 25.31(17) no
N1 Mn1 O1 C11 . 124.20(17) no
N2 Mn1 O1 C11 . -163.38(17) no
O2 Mn1 N1 C1 6_445 -159.10(14) no
O3 Mn1 N1 C1 9_455 72.69(11) no
O1W Mn1 N1 C1 . -13.20(12) no
O1 Mn1 N1 C1 . -95.85(11) no
N2 Mn1 N1 C1 . 177.73(12) no
O2 Mn1 N1 C5 6_445 25.9(2) no
O3 Mn1 N1 C5 9_455 -102.30(10) no
O1W Mn1 N1 C5 . 171.81(10) no
O1 Mn1 N1 C5 . 89.16(10) no
N2 Mn1 N1 C5 . 2.74(10) no
O2 Mn1 N2 C10 6_445 4.45(13) no
O3 Mn1 N2 C10 9_455 -102.20(12) no
O1W Mn1 N2 C10 . 127.80(19) no
N1 Mn1 N2 C10 . 176.97(13) no
O1 Mn1 N2 C10 . 90.57(12) no
O2 Mn1 N2 C6 6_445 -174.12(10) no
O3 Mn1 N2 C6 9_455 79.23(11) no
O1W Mn1 N2 C6 . -50.8(2) no
N1 Mn1 N2 C6 . -1.60(10) no
O1 Mn1 N2 C6 . -88.00(11) no
C5 N1 C1 C2 . 1.2(2) no
Mn1 N1 C1 C2 . -173.73(13) no
N1 C1 C2 C3 . -1.6(3) no
C1 C2 C3 C4 . 0.2(3) no
C2 C3 C4 C5 . 1.4(3) no
C1 N1 C5 C4 . 0.6(2) no
Mn1 N1 C5 C4 . 175.70(11) no
C1 N1 C5 C6 . -178.61(12) no
Mn1 N1 C5 C6 . -3.47(16) no
C3 C4 C5 N1 . -1.9(2) no
C3 C4 C5 C6 . 177.22(14) no
C10 N2 C6 C7 . 1.3(2) no
Mn1 N2 C6 C7 . 179.91(11) no
C10 N2 C6 C5 . -178.21(13) no
Mn1 N2 C6 C5 . 0.44(16) no
N1 C5 C6 N2 . 1.96(18) no
C4 C5 C6 N2 . -177.20(14) no
N1 C5 C6 C7 . -177.51(14) no
C4 C5 C6 C7 . 3.3(2) no
N2 C6 C7 C8 . -2.0(2) no
C5 C6 C7 C8 . 177.43(15) no
C6 C7 C8 C9 . 0.7(3) no
C7 C8 C9 C10 . 1.2(3) no
C6 N2 C10 C9 . 0.8(2) no
Mn1 N2 C10 C9 . -177.76(14) no
C8 C9 C10 N2 . -2.0(3) no
Mn1 O1 C11 O2 . -10.3(3) no
Mn1 O1 C11 C12 . 170.11(12) no
Mn1 O2 C11 O1 6_444 179.47(12) no
Mn1 O2 C11 C12 6_444 -0.9(2) no
Mn1 O3 C14 O4 9_554 -10.5(2) no
Mn1 O3 C14 C13 9_554 168.96(9) no
