#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/43/2204323.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_2204323
loop_
_publ_author_name
'Tu-Gen Xu'
'Duan-Jun Xu'
_publ_section_title
Diaquabis(1H-imidazole-κN³)bis(nitrobenzoato-κO)manganese(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1462
_journal_page_last               m1464
_journal_paper_doi               10.1107/S1600536804022998
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mn (C7 H4 N O4)2 (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H20 Mn N6 O10'
_chemical_formula_sum            'C20 H20 Mn N6 O10'
_chemical_formula_weight         559.36
_chemical_name_systematic
;
Diaquabis(1H-imidazole-\kN³)bis(nitrobenzoato-\kO)manganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.7284(15)
_cell_angle_beta                 88.139(2)
_cell_angle_gamma                86.3319(13)
_cell_formula_units_Z            1
_cell_length_a                   5.6745(3)
_cell_length_b                   8.1082(3)
_cell_length_c                   12.8399(6)
_cell_measurement_reflns_used    2279
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.0
_cell_volume                     573.71(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4189
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             287
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0441P)²+0.2558P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1903
_reflns_number_total             1997
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6378.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2204323
_cod_database_fobs_code          2204323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mn 0.5000 0.5000 0.5000 0.02672(14) Uani d S 1 Mn
O1 0.7376(2) 0.47825(17) 0.63882(9) 0.0338(3) Uani d . 1 O
O2 0.4879(3) 0.5816(2) 0.74890(11) 0.0477(4) Uani d . 1 O
O3 1.3618(4) 0.0658(3) 1.09032(16) 0.0961(8) Uani d . 1 O
O4 1.1093(4) 0.1650(3) 1.18843(14) 0.0852(7) Uani d . 1 O
O5 0.8049(2) 0.41102(17) 0.41071(11) 0.0352(3) Uani d . 1 O
N1 0.5827(3) 0.76556(18) 0.42821(12) 0.0333(3) Uani d . 1 N
N2 0.5577(3) 1.0297(2) 0.33874(14) 0.0464(4) Uani d . 1 N
H2 0.5020 1.1225 0.2979 0.056 Uiso calc R 1 H
N3 1.1825(3) 0.1466(3) 1.10135(15) 0.0511(5) Uani d . 1 N
C1 0.8049(3) 0.3952(2) 0.82637(14) 0.0320(4) Uani d . 1 C
C2 1.0098(3) 0.2987(2) 0.81653(15) 0.0376(4) Uani d . 1 C
H2A 1.0650 0.2894 0.7490 0.045 Uiso calc R 1 H
C3 1.1343(4) 0.2155(3) 0.90646(16) 0.0425(5) Uani d . 1 C
H3 1.2738 0.1516 0.8999 0.051 Uiso calc R 1 H
C4 1.0473(4) 0.2293(3) 1.00541(15) 0.0403(5) Uani d . 1 C
C5 0.8420(4) 0.3205(3) 1.01839(17) 0.0573(6) Uani d . 1 C
H5 0.7851 0.3269 1.0862 0.069 Uiso calc R 1 H
C6 0.7214(4) 0.4029(3) 0.92749(17) 0.0548(6) Uani d . 1 C
H6 0.5807 0.4650 0.9346 0.066 Uiso calc R 1 H
C7 0.6657(3) 0.4931(2) 0.73117(14) 0.0318(4) Uani d . 1 C
C8 0.4542(4) 0.8832(3) 0.36353(18) 0.0471(5) Uani d . 1 C
H8 0.3082 0.8661 0.3381 0.056 Uiso calc R 1 H
C9 0.7797(4) 0.8441(3) 0.44353(18) 0.0474(5) Uani d . 1 C
H9 0.9060 0.7924 0.4857 0.057 Uiso calc R 1 H
C10 0.7654(4) 1.0066(3) 0.38907(19) 0.0492(5) Uani d . 1 C
H10 0.8765 1.0870 0.3866 0.059 Uiso calc R 1 H
H5A 0.928(5) 0.462(3) 0.3999(19) 0.050 Uiso d . 1 H
H5B 0.740(4) 0.409(3) 0.352(2) 0.050 Uiso d . 1 H
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.0000 '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
N1 Mn O1 . . 93.52(5) y
N1 Mn O5 . . 89.43(5) y
O1 Mn O5 . . 88.44(5) y
N1 Mn N1 2_666 . 180.00(8) ?
N1 Mn O5 2_666 2_666 89.43(5) ?
N1 Mn O5 . 2_666 90.57(5) ?
N1 Mn O5 2_666 . 90.57(5) ?
O5 Mn O5 2_666 . 180.0 ?
N1 Mn O1 2_666 . 86.48(5) ?
O5 Mn O1 2_666 . 91.56(5) ?
N1 Mn O1 2_666 2_666 93.52(5) ?
N1 Mn O1 . 2_666 86.48(5) ?
O5 Mn O1 2_666 2_666 88.44(5) ?
O5 Mn O1 . 2_666 91.56(5) ?
O1 Mn O1 . 2_666 180.0 ?
C7 O1 Mn . . 123.93(11) ?
Mn O5 H5A . . 121.9(17) ?
Mn O5 H5B . . 100.8(17) ?
H5A O5 H5B . . 111(2) ?
C8 N1 C9 . . 104.47(16) ?
C8 N1 Mn . . 128.40(13) ?
C9 N1 Mn . . 127.12(12) ?
C8 N2 C10 . . 107.52(17) ?
C8 N2 H2 . . 126.2 ?
C10 N2 H2 . . 126.2 ?
O3 N3 O4 . . 122.6(2) ?
O3 N3 C4 . . 118.6(2) ?
O4 N3 C4 . . 118.8(2) ?
C2 C1 C6 . . 118.87(17) ?
C2 C1 C7 . . 122.95(16) ?
C6 C1 C7 . . 118.18(17) ?
C1 C2 C3 . . 120.54(18) ?
C1 C2 H2A . . 119.7 ?
C3 C2 H2A . . 119.7 ?
C4 C3 C2 . . 118.61(18) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C5 C4 C3 . . 122.47(18) ?
C5 C4 N3 . . 118.39(19) ?
C3 C4 N3 . . 119.12(19) ?
C4 C5 C6 . . 117.84(19) ?
C4 C5 H5 . . 121.1 ?
C6 C5 H5 . . 121.1 ?
C1 C6 C5 . . 121.6(2) ?
C1 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
O2 C7 O1 . . 124.71(16) ?
O2 C7 C1 . . 117.70(16) ?
O1 C7 C1 . . 117.60(16) ?
N1 C8 N2 . . 111.76(18) ?
N1 C8 H8 . . 124.1 ?
N2 C8 H8 . . 124.1 ?
C10 C9 N1 . . 110.27(18) ?
C10 C9 H9 . . 124.9 ?
N1 C9 H9 . . 124.9 ?
C9 C10 N2 . . 105.98(18) ?
C9 C10 H10 . . 127.0 ?
N2 C10 H10 . . 127.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn N1 2.2127(14) y
Mn O1 2.2376(12) y
Mn O5 2.2180(13) y
O1 C7 1.271(2) ?
O2 C7 1.245(2) ?
O3 N3 1.197(3) ?
O4 N3 1.218(3) ?
O5 H5A 0.82(3) ?
O5 H5B 0.86(3) ?
N1 C8 1.311(2) ?
N1 C9 1.362(3) ?
N2 C8 1.327(3) ?
N2 C10 1.345(3) ?
N2 H2 0.8600 ?
N3 C4 1.474(2) ?
C1 C2 1.378(3) ?
C1 C6 1.381(3) ?
C1 C7 1.512(2) ?
C2 C3 1.386(3) ?
C2 H2A 0.9300 ?
C3 C4 1.374(3) ?
C3 H3 0.9300 ?
C4 C5 1.366(3) ?
C5 C6 1.383(3) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C8 H8 0.9300 ?
C9 C10 1.341(3) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
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
N2 H2 O2 2_676 0.86 2.34 3.091(2) 146 y
O5 H5A O1 2_766 0.83(3) 2.01(3) 2.8070(17) 163(2) y
O5 H5B O2 2_666 0.85(2) 1.85(2) 2.668(2) 161(2) y
