#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/50/2225012.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_2225012
loop_
_publ_author_name
'Wang, Hao'
'Li, Xiao-Fei'
'Song, Wen-Dong'
'Ma, Xiao-Tian'
'Liu, Juan-Hua'
_publ_section_title
Poly[diaqua(μ₃-1H-benzimidazole-5,6-dicarboxylato-κ⁴N³:O⁵,O⁶:O^6'^)magnesium(II)]
_journal_coeditor_code           HY2269
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m151
_journal_paper_doi               10.1107/S1600536810001029
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (C9 H4 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C9 H8 Mg N2 O6'
_chemical_formula_sum            'C9 H8 Mg N2 O6'
_chemical_formula_weight         264.48
_chemical_name_systematic
;
Poly[diaqua(μ₃-1H-benzimidazole-5,6-dicarboxylato-
κ⁴N³:O⁵,O⁶:O^6'^)magnesium(II)]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4793(15)
_cell_length_b                   18.958(4)
_cell_length_c                   7.3132(15)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.55
_cell_volume                     1023.1(4)
_computing_cell_refinement       'CrystalStructure (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalStructure (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4611
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0356
_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)+(0.04P)²+2P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1096
_reflns_number_total             1143
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2269.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      'C c'
_cod_database_code               2225012
_cod_database_fobs_code          2225012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Mg Mg1 0.27807(16) 0.68928(5) 0.63241(16) 0.0172(3) Uani d . 1 . .
O O1 0.4349(4) 0.37147(14) 0.9888(4) 0.0234(5) Uani d . 1 . .
O O2 0.5047(4) 0.37926(16) 0.7087(4) 0.0317(7) Uani d . 1 . .
O O3 0.1320(4) 0.28489(12) 0.8699(4) 0.0237(6) Uani d . 1 . .
O O4 -0.0733(4) 0.28304(12) 0.6132(3) 0.0236(6) Uani d . 1 . .
N N1 0.0678(5) 0.61142(15) 0.6633(5) 0.0214(6) Uani d . 1 . .
N N3 -0.2035(5) 0.56134(16) 0.6122(5) 0.0271(7) Uani d . 1 . .
H H3 -0.3196 0.5577 0.5874 0.033 Uiso calc R 1 . .
C C1 0.0380(5) 0.31481(16) 0.7326(5) 0.0173(6) Uani d . 1 . .
C C2 0.0549(5) 0.39389(16) 0.7123(5) 0.0182(7) Uani d . 1 . .
C C3 -0.1002(5) 0.43318(18) 0.6560(5) 0.0223(7) Uani d . 1 . .
H H2 -0.2127 0.4116 0.6240 0.027 Uiso calc R 1 . .
C C4 -0.0816(5) 0.50629(18) 0.6490(5) 0.0206(7) Uani d . 1 . .
C C5 0.0876(5) 0.53907(17) 0.6828(5) 0.0184(7) Uani d . 1 . .
C C6 0.2438(5) 0.49930(18) 0.7332(5) 0.0185(7) Uani d . 1 . .
H H1 0.3574 0.5206 0.7531 0.022 Uiso calc R 1 . .
C C7 0.2259(4) 0.42738(16) 0.7529(4) 0.0154(6) Uani d . 1 . .
C C8 0.3985(5) 0.38839(17) 0.8204(5) 0.0173(7) Uani d . 1 . .
C C9 -0.1073(6) 0.62155(18) 0.6224(6) 0.0262(8) Uani d . 1 . .
H H9 -0.1599 0.6659 0.6023 0.031 Uiso calc R 1 . .
O O1W 0.4663(4) 0.65596(14) 0.8537(4) 0.0289(6) Uani d . 1 . .
H H1W 0.4573 0.6408 0.9598 0.043 Uiso d R 1 . .
H H2W 0.5355 0.6911 0.8601 0.043 Uiso d R 1 . .
O O2W 0.1388(5) 0.75021(15) 0.7982(5) 0.0374(8) Uani d . 1 . .
H H3W 0.0660 0.7342 0.8639 0.056 Uiso d R 1 . .
H H4W 0.1176 0.7927 0.7704 0.056 Uiso d R 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'
Mg Mg 0.0486 0.0363 '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'
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
O1 Mg1 O1W 2_564 . 81.69(12) ?
O1 Mg1 O2W 2_564 . 174.71(15) ?
O1W Mg1 O2W . . 93.18(14) ?
O1 Mg1 O3 2_564 2_564 85.34(12) ?
O1W Mg1 O3 . 2_564 166.51(13) ?
O2W Mg1 O3 . 2_564 99.68(13) ?
O1 Mg1 O4 2_564 3 95.02(12) ?
O1W Mg1 O4 . 3 90.61(11) ?
O2W Mg1 O4 . 3 83.68(12) ?
O3 Mg1 O4 2_564 3 86.80(11) ?
O1 Mg1 N1 2_564 . 98.87(12) ?
O1W Mg1 N1 . . 97.00(12) ?
O2W Mg1 N1 . . 82.98(13) ?
O3 Mg1 N1 2_564 . 88.65(12) ?
O4 Mg1 N1 3 . 164.98(12) ?
C8 O1 Mg1 . 2_565 126.4(2) ?
C1 O3 Mg1 . 2_565 139.4(2) ?
C1 O4 Mg1 . 3_445 130.8(2) ?
C9 N1 C5 . . 104.8(3) ?
C9 N1 Mg1 . . 125.8(2) ?
C5 N1 Mg1 . . 127.6(3) ?
C9 N3 C4 . . 107.4(3) ?
C9 N3 H3 . . 126.3 ?
C4 N3 H3 . . 126.3 ?
O4 C1 O3 . . 123.8(3) ?
O4 C1 C2 . . 117.6(3) ?
O3 C1 C2 . . 118.6(3) ?
C3 C2 C7 . . 120.4(3) ?
C3 C2 C1 . . 118.9(3) ?
C7 C2 C1 . . 120.7(3) ?
C2 C3 C4 . . 117.5(3) ?
C2 C3 H2 . . 121.2 ?
C4 C3 H2 . . 121.3 ?
N3 C4 C3 . . 133.6(3) ?
N3 C4 C5 . . 104.4(3) ?
C3 C4 C5 . . 122.0(3) ?
N1 C5 C6 . . 129.5(3) ?
N1 C5 C4 . . 110.1(3) ?
C6 C5 C4 . . 120.3(3) ?
C7 C6 C5 . . 118.2(3) ?
C7 C6 H1 . . 120.9 ?
C5 C6 H1 . . 120.9 ?
C6 C7 C2 . . 121.4(3) ?
C6 C7 C8 . . 115.4(3) ?
C2 C7 C8 . . 123.2(3) ?
O2 C8 O1 . . 123.3(3) ?
O2 C8 C7 . . 117.5(3) ?
O1 C8 C7 . . 119.0(3) ?
N1 C9 N3 . . 113.2(3) ?
N1 C9 H9 . . 123.4 ?
N3 C9 H9 . . 123.4 ?
Mg1 O1W H1W . . 133.0 ?
Mg1 O1W H2W . . 97.9 ?
H1W O1W H2W . . 111.1 ?
Mg1 O2W H3W . . 124.6 ?
Mg1 O2W H4W . . 119.1 ?
H3W O2W H4W . . 111.8 ?
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
Mg1 N1 . 2.195(3) y
Mg1 O1 2_564 2.051(3) y
Mg1 O3 2_564 2.106(3) y
Mg1 O4 3 2.113(3) y
Mg1 O1W . 2.063(3) y
Mg1 O2W . 2.074(3) y
O1 C8 . 1.259(4) ?
O2 C8 . 1.241(4) ?
O3 C1 . 1.263(4) ?
O4 C1 . 1.257(4) ?
N1 C9 . 1.310(5) ?
N1 C5 . 1.384(4) ?
N3 C9 . 1.345(5) ?
N3 C4 . 1.383(5) ?
N3 H3 . 0.8600 ?
C1 C2 . 1.514(4) ?
C2 C3 . 1.384(5) ?
C2 C7 . 1.416(5) ?
C3 C4 . 1.395(5) ?
C3 H2 . 0.9300 ?
C4 C5 . 1.395(5) ?
C5 C6 . 1.388(5) ?
C6 C7 . 1.380(5) ?
C6 H1 . 0.9300 ?
C7 C8 . 1.499(5) ?
C9 H9 . 0.9300 ?
O1W H1W . 0.8401 ?
O1W H2W . 0.8400 ?
O2W H3W . 0.8399 ?
O2W H4W . 0.8400 ?
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
N3 H3 O1 2_464 0.86 2.29 2.992(4) 138.4 y
O1W H1W O2 2_565 0.84 1.84 2.651(4) 162.7 y
O1W H2W O3 3 0.84 1.92 2.734(4) 164.2 y
O2W H3W O4 2_565 0.84 2.27 3.068(4) 159.9 y
O2W H4W O2 3_455 0.84 1.87 2.685(4) 164.2 y
