#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:00:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180526 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/95/7219568.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_7219568
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         'C21 H25 N6 O14 Zn2, I'
_chemical_formula_sum            'C21 H25 I N6 O14 Zn2'
_chemical_formula_weight         843.11
_chemical_name_common            Zinc-herringbone
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.552(5)
_cell_length_b                   10.123(2)
_cell_length_c                   13.594(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3103.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16258
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.317
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0527
_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)+(0.0999P)²+3.5886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                2396
_reflns_number_total             3049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02215g1.cif
_cod_data_source_block           24jula
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' 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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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      Pccn
_cod_database_code               7219568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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 0.0307(2) 0.2258(5) 0.6055(4) 0.0211(11) Uani 1 1 d .
H1 H 0.0317 0.2380 0.6733 0.025 Uiso 1 1 calc R
C2 C 0.0046(2) 0.2441(5) 0.4491(4) 0.0195(11) Uani 1 1 d .
C3 C 0.0508(2) 0.1510(5) 0.4571(4) 0.0167(10) Uani 1 1 d .
C4 C -0.0320(2) 0.2886(5) 0.3627(4) 0.0189(11) Uani 1 1 d .
C5 C 0.0780(2) 0.0640(5) 0.3794(4) 0.0187(11) Uani 1 1 d .
C6 C -0.0571(2) 0.3768(5) 0.5745(4) 0.0239(12) Uani 1 1 d .
H6A H -0.0937 0.3307 0.5638 0.036 Uiso 1 1 calc R
H6B H -0.0567 0.4563 0.5360 0.036 Uiso 1 1 calc R
H6C H -0.0534 0.3986 0.6429 0.036 Uiso 1 1 calc R
C7 C 0.1142(2) 0.0585(6) 0.5995(4) 0.0256(12) Uani 1 1 d .
H7A H 0.1397 0.1132 0.6388 0.038 Uiso 1 1 calc R
H7B H 0.1369 0.0183 0.5478 0.038 Uiso 1 1 calc R
H7C H 0.0971 -0.0092 0.6400 0.038 Uiso 1 1 calc R
C8 C 0.2286(2) 0.1984(5) 0.0112(4) 0.0194(11) Uani 1 1 d .
C9 C 0.1746(3) 0.0691(5) -0.1263(4) 0.0251(12) Uani 1 1 d .
H9A H 0.1347 0.1017 -0.1206 0.038 Uiso 1 1 calc R
H9B H 0.1784 -0.0113 -0.0894 0.038 Uiso 1 1 calc R
H9C H 0.1835 0.0524 -0.1942 0.038 Uiso 1 1 calc R
C10 C 0.2500 0.2500 -0.1434(5) 0.0212(16) Uani 1 2 d S
H10 H 0.2500 0.2500 -0.2118 0.025 Uiso 1 2 calc SR
C11 C 0.2018(2) 0.1254(5) 0.0965(4) 0.0200(11) Uani 1 1 d .
I1 I 0.2500 0.7500 0.49474(4) 0.0364(2) Uani 1 2 d S
N1 N 0.06589(18) 0.1412(4) 0.5557(3) 0.0182(9) Uani 1 1 d .
N2 N -0.00610(19) 0.2900(4) 0.5442(3) 0.0203(9) Uani 1 1 d .
N3 N 0.21681(19) 0.1699(4) -0.0866(3) 0.0192(9) Uani 1 1 d .
O1 O -0.04766(17) 0.2068(4) 0.3013(3) 0.0255(9) Uani 1 1 d .
O2 O -0.04417(16) 0.4125(3) 0.3622(3) 0.0224(8) Uani 1 1 d .
O3 O 0.09234(17) 0.1230(3) 0.2993(2) 0.0231(8) Uani 1 1 d .
O4 O 0.08370(18) -0.0538(4) 0.3959(3) 0.0306(9) Uani 1 1 d .
O1W O 0.1725(2) -0.1662(5) 0.2383(4) 0.0443(12) Uani 1 1 d D
H16 H 0.1527 -0.2332 0.2461 0.066 Uiso 1 1 calc RD
O6 O 0.23552(16) 0.1037(3) 0.1679(3) 0.0240(8) Uani 1 1 d .
O7 O 0.14533(15) 0.0904(3) 0.0855(2) 0.0220(8) Uani 1 1 d .
Zn1 Zn 0.11811(3) -0.01234(6) 0.20271(4) 0.0180(2) Uani 1 1 d .
H15 H 0.197(3) -0.191(6) 0.193(4) 0.07(3) Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N2 C1 N1 111.1(4) . .
N2 C2 C3 106.2(5) . .
N2 C2 C4 121.9(5) . .
C3 C2 C4 131.7(5) . .
N1 C3 C2 107.7(4) . .
N1 C3 C5 122.4(4) . .
C2 C3 C5 129.6(4) . .
O1 C4 O2 126.5(5) . .
O1 C4 C2 119.1(5) . .
O2 C4 C2 114.4(4) . .
O4 C5 O3 125.7(5) . .
O4 C5 C3 119.0(4) . .
O3 C5 C3 115.2(4) . .
N3 C8 C8 106.4(3) . 2
N3 C8 C11 124.1(5) . .
C8 C8 C11 129.4(3) 2 .
N3 C10 N3 110.1(6) . 2
O6 C11 O7 128.4(5) . .
O6 C11 C8 116.1(5) . .
O7 C11 C8 115.5(4) . .
C1 N1 C3 107.1(4) . .
C1 N1 C7 125.7(4) . .
C3 N1 C7 127.1(4) . .
C1 N2 C2 107.8(4) . .
C1 N2 C6 125.8(4) . .
C2 N2 C6 125.5(4) . .
C10 N3 C8 108.5(5) . .
C10 N3 C9 123.9(4) . .
C8 N3 C9 127.6(4) . .
C4 O2 Zn1 122.9(3) . 4
C5 O3 Zn1 108.3(3) . .
C11 O7 Zn1 110.1(3) . .
O3 Zn1 O7 104.95(14) . .
O3 Zn1 O2 107.77(15) . 4_545
O7 Zn1 O2 95.76(14) . 4_545
O3 Zn1 O1W 123.09(17) . .
O7 Zn1 O1W 113.66(18) . .
O2 Zn1 O1W 108.08(17) 4_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.344(7) .
C1 N1 1.350(7) .
C2 N2 1.394(7) .
C2 C3 1.409(7) .
C2 C4 1.505(7) .
C3 N1 1.387(6) .
C3 C5 1.506(7) .
C4 O1 1.227(6) .
C4 O2 1.284(6) .
C5 O4 1.220(6) .
C5 O3 1.283(6) .
C6 N2 1.504(6) .
C7 N1 1.498(6) .
C8 N3 1.387(6) .
C8 C8 1.422(11) 2
C8 C11 1.502(7) .
C9 N3 1.496(6) .
C10 N3 1.347(6) .
C10 N3 1.347(6) 2
C11 O6 1.253(6) .
C11 O7 1.330(6) .
O2 Zn1 2.034(4) 4
O3 Zn1 1.985(3) .
O1W Zn1 2.041(5) .
O7 Zn1 1.999(3) .
Zn1 O2 2.034(4) 4_545
