#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:00:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180526 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/95/7219566.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_7219566
loop_
_publ_author_name
'Tripathi, Sarita'
'Anantharaman, Ganapathi'
_publ_section_title
;
 Architectures varying from discrete molecular units to 2-dimensional
 coordination polymers and photoluminescence behavior of zinc and cadmium
 comprising an anionic zwitterion of rigid
 4,5-dicarboxy-1,3-dimethyl-1H-imidazolium iodide
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2754
_journal_paper_doi               10.1039/C4CE02215G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C7 H8 N2 O4'
_chemical_formula_sum            'C7 H8 N2 O4'
_chemical_formula_weight         184.15
_chemical_name_common            'LIGAND ZWITTER ION'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-30 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.299(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.052(2)
_cell_length_b                   8.324(3)
_cell_length_c                   13.410(4)
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.90
_cell_volume                     769.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4130
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0486
_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)+(0.1012P)²+0.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                1287
_reflns_number_total             1504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02215g1.cif
_cod_data_source_block           27febam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219566--7219571.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7219566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.5051(3) 0.3612(2) 0.21482(14) 0.0173(5) Uani 1 1 d .
H1 H 0.5828 0.3165 0.2750 0.021 Uiso 1 1 calc R
C2 C 0.3292(3) 0.5309(2) 0.10813(14) 0.0158(5) Uani 1 1 d .
C3 C 0.3401(3) 0.3893(2) 0.05670(14) 0.0157(5) Uani 1 1 d .
C4 C 0.2665(3) 0.3430(3) -0.05327(15) 0.0197(5) Uani 1 1 d .
C5 C 0.2262(3) 0.6866(2) 0.07562(15) 0.0190(5) Uani 1 1 d .
C6 C 0.4999(3) 0.1146(2) 0.11396(16) 0.0215(5) Uani 1 1 d .
H6A H 0.5613 0.0694 0.1805 0.032 Uiso 1 1 calc R
H6B H 0.5898 0.1072 0.0676 0.032 Uiso 1 1 calc R
H6C H 0.3814 0.0544 0.0855 0.032 Uiso 1 1 calc R
C7 C 0.4762(3) 0.6225(3) 0.29201(15) 0.0220(5) Uani 1 1 d .
H7A H 0.5501 0.5682 0.3529 0.033 Uiso 1 1 calc R
H7B H 0.3538 0.6627 0.3058 0.033 Uiso 1 1 calc R
H7C H 0.5522 0.7127 0.2744 0.033 Uiso 1 1 calc R
N1 N 0.4507(2) 0.28434(18) 0.12656(12) 0.0160(4) Uani 1 1 d .
N2 N 0.4353(2) 0.50865(19) 0.20660(11) 0.0163(4) Uani 1 1 d .
O1 O 0.3048(2) 0.20863(17) -0.08116(11) 0.0259(4) Uani 1 1 d .
O2 O 0.1722(2) 0.45117(18) -0.11158(10) 0.0230(4) Uani 1 1 d .
O3 O 0.1384(2) 0.69648(17) -0.01927(11) 0.0250(4) Uani 1 1 d .
H3 H 0.1509 0.6094 -0.0489 0.038 Uiso 1 1 calc R
O4 O 0.2302(2) 0.79381(16) 0.13764(12) 0.0244(4) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0154(10) 0.0201(11) 0.0155(10) 0.0015(7) 0.0017(8) -0.0011(7)
C2 0.0138(10) 0.0183(10) 0.0156(10) 0.0006(7) 0.0036(8) -0.0013(8)
C3 0.0124(10) 0.0186(10) 0.0158(10) 0.0020(7) 0.0026(8) -0.0018(7)
C4 0.0157(10) 0.0260(12) 0.0172(10) -0.0014(8) 0.0027(8) -0.0038(8)
C5 0.0152(10) 0.0194(11) 0.0229(11) 0.0040(8) 0.0056(8) -0.0008(8)
C6 0.0265(12) 0.0133(10) 0.0243(11) 0.0008(8) 0.0047(9) 0.0026(8)
C7 0.0233(11) 0.0230(11) 0.0188(10) -0.0069(8) 0.0025(8) 0.0000(8)
N1 0.0156(9) 0.0142(9) 0.0174(8) 0.0000(6) 0.0016(7) -0.0001(6)
N2 0.0164(9) 0.0187(9) 0.0136(9) -0.0008(6) 0.0028(7) -0.0011(7)
O1 0.0282(9) 0.0251(9) 0.0225(8) -0.0078(6) 0.0013(6) 0.0028(6)
O2 0.0241(9) 0.0271(9) 0.0163(8) 0.0026(6) 0.0008(6) 0.0007(6)
O3 0.0294(9) 0.0230(9) 0.0217(8) 0.0043(6) 0.0033(7) 0.0062(6)
O4 0.0270(9) 0.0175(8) 0.0295(9) -0.0026(6) 0.0080(7) 0.0018(6)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 C1 N1 110.01(17)
C3 C2 N2 106.65(16)
C3 C2 C5 131.91(18)
N2 C2 C5 121.43(17)
C2 C3 N1 106.48(16)
C2 C3 C4 131.74(17)
N1 C3 C4 121.68(17)
O1 C4 O2 124.99(19)
O1 C4 C3 118.67(18)
O2 C4 C3 116.31(18)
O4 C5 O3 124.22(19)
O4 C5 C2 119.65(18)
O3 C5 C2 116.14(18)
C1 N1 C3 108.14(16)
C1 N1 C6 122.27(16)
C3 N1 C6 129.54(16)
C1 N2 C2 108.71(16)
C1 N2 C7 121.89(17)
C2 N2 C7 129.39(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N2 1.318(3)
C1 N1 1.328(3)
C2 C3 1.376(3)
C2 N2 1.385(2)
C2 C5 1.504(3)
C3 N1 1.392(2)
C3 C4 1.506(3)
C4 O1 1.227(3)
C4 O2 1.282(3)
C5 O4 1.216(2)
C5 O3 1.294(2)
C6 N1 1.473(2)
C7 N2 1.467(2)
