#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305786
loop_
_publ_author_name
'K. L. Gurunatha'
'Kazuhiro Uemura'
'Tapas Kumar Maji'
_publ_section_title
;
Temperature- and Stoichiometry-Controlled Dimensionality in a Magnesium
4,5-Imidazoledicarboxylate System with Strong Hydrophilic Pore Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6578
_journal_page_last               6580
_journal_paper_doi               10.1021/ic8007377
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C5 H9 Mg N2 O7.5'
_chemical_formula_weight         241.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.2400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9242(4)
_cell_length_b                   11.6256(3)
_cell_length_c                   12.0761(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1856.62(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12762
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle shape'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0338
_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)+(0.0532P)²+1.5920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1390
_reflns_number_total             1678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007377-file001_1.cif
_cod_data_source_block           complex1
_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 
;
_cod_original_formula_sum        'C5 H9 Mg N2 O7.50'
_cod_database_code               4305786
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'
'-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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88652(17) 0.18668(18) 0.12698(19) 0.0333(5) Uani 1 1 d . . .
C2 C 0.88565(14) -0.00114(16) 0.14346(16) 0.0217(4) Uani 1 1 d . . .
C3 C 0.83249(13) 0.04883(16) 0.21032(16) 0.0218(4) Uani 1 1 d . . .
C4 C 0.78091(14) 0.00554(16) 0.29375(16) 0.0206(4) Uani 1 1 d . . .
C5 C 0.91168(14) -0.11994(16) 0.11759(16) 0.0234(4) Uani 1 1 d . . .
N1 N 0.83342(12) 0.16638(14) 0.19789(14) 0.0272(4) Uani 1 1 d . . .
N2 N 0.91921(13) 0.08913(14) 0.09302(16) 0.0293(4) Uani 1 1 d . . .
O1 O 0.64312(15) -0.18605(17) 0.08553(16) 0.0485(5) Uani 1 1 d . . .
O2 O 0.89009(12) -0.31266(13) 0.35899(14) 0.0328(4) Uani 1 1 d D . .
O3 O 0.77066(10) -0.09942(11) 0.30843(12) 0.0283(3) Uani 1 1 d . . .
O4 O 0.74983(10) 0.08319(11) 0.34720(12) 0.0276(3) Uani 1 1 d . . .
O5 O 0.86902(11) -0.20386(12) 0.14664(13) 0.0357(4) Uani 1 1 d . . .
O6 O 0.97577(11) -0.12975(12) 0.06508(13) 0.0344(4) Uani 1 1 d . . .
O7 O 0.87214(18) -0.46928(17) 0.53038(17) 0.0446(5) Uani 1 1 d . . .
O8 O 1.0000 -0.4587(2) 0.2500 0.0480(6) Uani 1 2 d S . .
Mg1 Mg 0.76346(5) -0.24829(5) 0.22061(6) 0.0246(2) Uani 1 1 d . . .
H1 H 0.8977(16) 0.2613(19) 0.1029(19) 0.031(6) Uiso 1 1 d . . .
H2 H 0.9543(18) 0.086(2) 0.047(2) 0.041(7) Uiso 1 1 d . . .
H3 H 0.640(2) -0.129(3) 0.057(3) 0.052(9) Uiso 1 1 d . . .
H5 H 0.930(2) -0.267(2) 0.384(2) 0.046(9) Uiso 1 1 d . . .
H7 H 0.919(4) -0.480(3) 0.586(4) 0.115(17) Uiso 1 1 d . . .
H8 H 0.824(3) -0.481(3) 0.543(3) 0.080(13) Uiso 1 1 d . . .
H6 H 0.887(3) -0.364(2) 0.419(2) 0.103(12) Uiso 1 1 d D . .
H4 H 0.617(4) -0.232(4) 0.031(5) 0.16(2) Uiso 1 1 d . . .
H9 H 0.960(7) -0.439(6) 0.259(10) 0.29(4) Uiso 1 1 d . . .
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'
Mg Mg 0.0486 0.0363 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.29(18) . . ?
N2 C2 C3 104.94(16) . . ?
N2 C2 C5 118.68(16) . . ?
C3 C2 C5 136.38(17) . . ?
N1 C3 C2 109.19(16) . . ?
N1 C3 C4 115.52(16) . . ?
C2 C3 C4 135.21(17) . . ?
O3 C4 O4 123.64(17) . . ?
O3 C4 C3 121.68(16) . . ?
O4 C4 C3 114.68(16) . . ?
O5 C5 O6 123.28(18) . . ?
O5 C5 C2 119.90(16) . . ?
O6 C5 C2 116.81(17) . . ?
C1 N1 C3 105.99(16) . . ?
C1 N1 Mg1 141.04(14) . 4_655 ?
C3 N1 Mg1 112.37(12) . 4_655 ?
C1 N2 C2 108.58(16) . . ?
C4 O3 Mg1 138.94(13) . . ?
C4 O4 Mg1 117.92(11) . 4_655 ?
C5 O5 Mg1 143.47(13) . . ?
O5 Mg1 O3 95.17(6) . . ?
O5 Mg1 O1 94.82(8) . . ?
O3 Mg1 O1 90.53(7) . . ?
O5 Mg1 O4 93.07(6) . 4_645 ?
O3 Mg1 O4 170.29(6) . 4_645 ?
O1 Mg1 O4 93.89(7) . 4_645 ?
O5 Mg1 N1 166.92(7) . 4_645 ?
O3 Mg1 N1 95.19(6) . 4_645 ?
O1 Mg1 N1 93.04(8) . 4_645 ?
O4 Mg1 N1 75.96(6) 4_645 4_645 ?
O5 Mg1 O2 84.20(7) . . ?
O3 Mg1 O2 89.78(6) . . ?
O1 Mg1 O2 179.00(8) . . ?
O4 Mg1 O2 85.95(6) 4_645 . ?
N1 Mg1 O2 87.88(7) 4_645 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.316(3) . ?
C1 N2 1.334(3) . ?
C2 N2 1.367(2) . ?
C2 C3 1.383(3) . ?
C2 C5 1.486(3) . ?
C3 N1 1.375(3) . ?
C3 C4 1.496(3) . ?
C4 O3 1.248(2) . ?
C4 O4 1.262(2) . ?
C5 O5 1.248(2) . ?
C5 O6 1.251(2) . ?
N1 Mg1 2.1455(17) 4_655 ?
O1 Mg1 2.0691(19) . ?
O2 Mg1 2.1488(17) . ?
O3 Mg1 2.0158(14) . ?
O4 Mg1 2.1091(14) 4_655 ?
O5 Mg1 2.0118(15) . ?
Mg1 O4 2.1091(14) 4_645 ?
Mg1 N1 2.1455(17) 4_645 ?
