#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224537.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_2224537
loop_
_publ_author_name
'Zhang, Zai-Chao'
'Li, Rong-Qing'
'Zhang, Yu'
_publ_section_title
;Diaquabis{[1-hydroxy-2-(1H-imidazol-3-ium-1-yl)ethane-1,1-diyl]bis(hydrogen
 phosphonato)}manganese(II)
;
_journal_coeditor_code           ZL2255
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1701
_journal_page_last               m1702
_journal_paper_doi               10.1107/S160053680905065X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C5 H9 N2 O7 P2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H22 Mn N4 O16 P4'
_chemical_formula_sum            'C10 H22 Mn N4 O16 P4'
_chemical_formula_weight         633.14
_chemical_name_systematic
;
Diaquabis{[1-hydroxy-2-(1H-imidazol-3-ium-1-yl)ethane-1,1-
diyl]bis(hydrogen phosphonato)}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
_cell_angle_alpha                105.366(4)
_cell_angle_beta                 110.865(4)
_cell_angle_gamma                97.461(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4408(17)
_cell_length_b                   8.566(2)
_cell_length_c                   9.680(2)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.39
_cell_volume                     538.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0517
_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)+(0.0806P)²+0.0364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1543
_reflns_number_total             1829
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2255.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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               2224537
_cod_database_fobs_code          2224537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7059(7) 0.0407(6) 0.4433(6) 0.0313(11) Uani d . 1 . .
H H1 0.5957 -0.0541 0.3933 0.038 Uiso calc R 1 . .
C C2 0.9765(8) 0.2242(6) 0.6170(6) 0.0411(13) Uani d . 1 . .
H H2 1.0898 0.2812 0.7125 0.049 Uiso calc R 1 . .
C C3 0.9192(7) 0.2695(6) 0.4880(5) 0.0330(12) Uani d . 1 . .
H H3 0.9850 0.3632 0.4743 0.040 Uiso calc R 1 . .
C C4 0.6265(7) 0.1604(6) 0.2269(5) 0.0263(10) Uani d . 1 . .
H H4A 0.5289 0.0511 0.1646 0.032 Uiso calc R 1 . .
H H4B 0.7133 0.1768 0.1719 0.032 Uiso calc R 1 . .
C C5 0.5147(6) 0.2977(5) 0.2313(5) 0.0186(9) Uani d . 1 . .
Mn Mn1 0.0000 0.0000 0.0000 0.0188(3) Uani d S 1 . .
N N1 0.7483(5) 0.1543(4) 0.3809(4) 0.0231(8) Uani d . 1 . .
N N2 0.8436(7) 0.0832(5) 0.5856(5) 0.0393(11) Uani d . 1 . .
H H2A 0.8485 0.0279 0.6511 0.047 Uiso calc R 1 . .
O O1 0.2208(4) 0.1161(3) -0.0561(3) 0.0218(7) Uani d . 1 . .
O O2 0.5292(4) 0.2914(3) -0.0465(3) 0.0212(7) Uani d . 1 . .
O O3 0.2772(4) 0.4247(4) 0.0239(4) 0.0236(7) Uani d . 1 . .
H H3A 0.355(7) 0.511(6) 0.031(5) 0.028 Uiso d . 1 . .
O O4 0.1983(4) 0.1153(4) 0.2449(3) 0.0256(7) Uani d . 1 . .
O O5 0.4729(4) 0.3069(4) 0.5030(3) 0.0258(7) Uani d . 1 . .
O O6 0.2356(5) 0.4203(4) 0.3166(3) 0.0258(7) Uani d . 1 . .
H H6A 0.316(7) 0.515(6) 0.369(6) 0.031 Uiso d . 1 . .
O O7 0.6604(5) 0.4552(4) 0.3074(4) 0.0274(8) Uani d . 1 . .
H H7A 0.616(7) 0.534(6) 0.347(6) 0.033 Uiso d . 1 . .
O O8 -0.1140(6) 0.2247(5) -0.0097(5) 0.0421(10) Uani d . 1 . .
H H8A -0.232(9) 0.226(7) -0.018(7) 0.051 Uiso d . 1 . .
H H8B -0.021(9) 0.314(7) 0.028(7) 0.051 Uiso d . 1 . .
P P1 0.37848(16) 0.27554(13) 0.02248(13) 0.0187(3) Uani d . 1 . .
P P2 0.34950(16) 0.27977(13) 0.33400(12) 0.0203(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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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'
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
N2 C1 N1 . . 107.7(4) ?
N2 C1 H1 . . 126.2 ?
N1 C1 H1 . . 126.2 ?
N2 C2 C3 . . 107.3(4) ?
N2 C2 H2 . . 126.3 ?
C3 C2 H2 . . 126.3 ?
C2 C3 N1 . . 106.5(4) ?
C2 C3 H3 . . 126.8 ?
N1 C3 H3 . . 126.8 ?
N1 C4 C5 . . 114.6(3) ?
N1 C4 H4A . . 108.6 ?
C5 C4 H4A . . 108.6 ?
N1 C4 H4B . . 108.6 ?
C5 C4 H4B . . 108.6 ?
H4A C4 H4B . . 107.6 ?
O7 C5 C4 . . 107.3(3) ?
O7 C5 P2 . . 111.1(3) ?
C4 C5 P2 . . 112.1(3) ?
O7 C5 P1 . . 108.2(3) ?
C4 C5 P1 . . 104.7(3) ?
P2 C5 P1 . . 113.0(2) ?
O1 Mn1 O1 . 2 180.00(17) ?
O1 Mn1 O4 . . 88.32(11) ?
O1 Mn1 O4 2 . 91.68(11) ?
O1 Mn1 O4 . 2 91.68(11) ?
O1 Mn1 O4 2 2 88.32(11) ?
O4 Mn1 O4 . 2 180.00(17) ?
O1 Mn1 O8 . 2 95.67(13) ?
O1 Mn1 O8 2 2 84.33(13) ?
O4 Mn1 O8 . 2 86.99(13) ?
O4 Mn1 O8 2 2 93.01(13) ?
O1 Mn1 O8 . . 84.33(13) ?
O1 Mn1 O8 2 . 95.67(13) ?
O4 Mn1 O8 . . 93.01(13) ?
O4 Mn1 O8 2 . 86.99(13) ?
O8 Mn1 O8 2 . 180.0 ?
C1 N1 C3 . . 108.7(4) ?
C1 N1 C4 . . 125.9(4) ?
C3 N1 C4 . . 125.4(4) ?
C1 N2 C2 . . 109.9(4) ?
C1 N2 H2A . . 125.1 ?
C2 N2 H2A . . 125.1 ?
P1 O1 Mn1 . . 134.48(17) ?
P1 O3 H3A . . 111(3) ?
P2 O4 Mn1 . . 132.06(17) ?
P2 O6 H6A . . 110(3) ?
C5 O7 H7A . . 113(3) ?
Mn1 O8 H8A . . 121(4) ?
Mn1 O8 H8B . . 113(4) ?
H8A O8 H8B . . 123(5) ?
O1 P1 O2 . . 115.48(17) ?
O1 P1 O3 . . 108.67(17) ?
O2 P1 O3 . . 110.18(16) ?
O1 P1 C5 . . 108.75(17) ?
O2 P1 C5 . . 107.50(18) ?
O3 P1 C5 . . 105.82(18) ?
O5 P2 O4 . . 115.53(17) ?
O5 P2 O6 . . 111.28(17) ?
O4 P2 O6 . . 107.09(18) ?
O5 P2 C5 . . 109.22(18) ?
O4 P2 C5 . . 107.87(18) ?
O6 P2 C5 . . 105.31(18) ?
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
C1 N2 . 1.309(6) ?
C1 N1 . 1.334(6) ?
C1 H1 . 0.9500 ?
C2 N2 . 1.345(6) ?
C2 C3 . 1.347(6) ?
C2 H2 . 0.9500 ?
C3 N1 . 1.363(6) ?
C3 H3 . 0.9500 ?
C4 N1 . 1.462(5) ?
C4 C5 . 1.526(6) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 O7 . 1.437(5) ?
C5 P2 . 1.850(4) ?
C5 P1 . 1.854(4) ?
Mn1 O1 . 2.116(3) ?
Mn1 O1 2 2.116(3) ?
Mn1 O4 . 2.159(3) ?
Mn1 O4 2 2.159(3) ?
Mn1 O8 2 2.213(4) ?
Mn1 O8 . 2.213(4) ?
N2 H2A . 0.8800 ?
O1 P1 . 1.489(3) ?
O2 P1 . 1.505(3) ?
O3 P1 . 1.565(3) ?
O3 H3A . 0.85(5) ?
O4 P2 . 1.499(3) ?
O5 P2 . 1.499(3) ?
O6 P2 . 1.571(3) ?
O6 H6A . 0.84(5) ?
O7 H7A . 0.85(5) ?
O8 H8A . 0.86(6) ?
O8 H8B . 0.85(6) ?
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
N2 H2A O4 2_656 0.88 1.85 2.718(5) 167
O7 H7A O5 2_666 0.85(5) 2.07(5) 2.889(4) 162(5)
O6 H6A O5 2_666 0.84(5) 1.82(5) 2.653(4) 167(5)
O3 H3A O2 2_665 0.85(5) 1.74(5) 2.573(4) 167(5)
O8 H8A O2 1_455 0.86(6) 1.88(6) 2.707(5) 162(5)
O8 H8B O3 . 0.85(6) 2.32(6) 3.042(5) 143(5)
O8 H8B O6 . 0.85(6) 2.59(6) 3.124(5) 122(5)
