#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:55:49 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/60/7226096.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_7226096
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Guangzeng'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Structural diversity, luminescence and photocatalytic properties of six
 coordination polymers based on designed bifunctional
 2-(imidazol-1-yl)terephthalic acid
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6914
_journal_paper_doi               10.1039/C6CE01296E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H17 Cd N4 O6'
_chemical_formula_weight         497.76
_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
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.7340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.9762(12)
_cell_length_b                   6.7809(3)
_cell_length_c                   21.3475(9)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      3.108
_cell_volume                     3690.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20718
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+4.1751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3043
_reflns_number_total             3244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01296e2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7226091--7226096.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7226096
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
C1 C 0.99918(11) 1.1083(4) 1.11907(16) 0.0309(6) Uani 1 1 d .
H1 H 1.0119 1.0088 1.1026 0.037 Uiso 1 1 calc R
C2 C 0.95259(13) 1.2642(5) 1.1542(2) 0.0500(9) Uani 1 1 d .
H2 H 0.9281 1.2945 1.1669 0.060 Uiso 1 1 calc R
C3 C 0.98875(15) 1.3865(4) 1.1563(2) 0.0516(10) Uani 1 1 d .
H3 H 0.9929 1.5185 1.1702 0.062 Uiso 1 1 calc R
C4 C 0.92703(10) 0.9171(4) 1.11621(14) 0.0247(5) Uani 1 1 d .
C5 C 0.92085(10) 0.8501(4) 1.17252(14) 0.0265(5) Uani 1 1 d .
H5 H 0.9379 0.9137 1.2179 0.032 Uiso 1 1 calc R
C6 C 0.88919(10) 0.6879(4) 1.16117(14) 0.0273(5) Uani 1 1 d .
C7 C 0.86282(13) 0.5992(4) 1.09208(17) 0.0375(7) Uani 1 1 d .
H7 H 0.8402 0.4944 1.0830 0.045 Uiso 1 1 calc R
C8 C 0.86995(12) 0.6653(5) 1.03714(16) 0.0409(7) Uani 1 1 d .
H8 H 0.8525 0.6026 0.9916 0.049 Uiso 1 1 calc R
C9 C 0.90262(10) 0.8234(4) 1.04818(14) 0.0295(5) Uani 1 1 d .
C10 C 0.91005(12) 0.8868(4) 0.98603(15) 0.0321(7) Uani 1 1 d .
C11 C 0.88791(11) 0.5979(4) 1.22443(16) 0.0296(6) Uani 1 1 d .
C12 C 0.79099(11) 0.6994(5) 0.82469(16) 0.0386(7) Uani 1 1 d .
H12 H 0.7923 0.8306 0.8132 0.046 Uiso 1 1 calc R
C13 C 0.75101(13) 0.6151(5) 0.8261(2) 0.0446(8) Uani 1 1 d .
H13 H 0.7201 0.6761 0.8158 0.053 Uiso 1 1 calc R
C14 C 0.81175(12) 0.3984(4) 0.85501(17) 0.0348(7) Uani 1 1 d .
H14 H 0.8299 0.2795 0.8686 0.042 Uiso 1 1 calc R
C15 C 0.73251(13) 0.2728(6) 0.85291(17) 0.0483(8) Uani 1 1 d .
H15A H 0.7403 0.1455 0.8401 0.058 Uiso 1 1 calc R
H15B H 0.6957 0.3007 0.8184 0.058 Uiso 1 1 calc R
C16 C 0.74201(10) 0.2619(4) 0.92943(15) 0.0369(6) Uani 1 1 d .
C17 C 0.71433(15) 0.3800(5) 0.9495(2) 0.0490(9) Uani 1 1 d .
H17 H 0.6899 0.4690 0.9157 0.059 Uiso 1 1 calc R
C18 C 0.77770(15) 0.1317(5) 0.9804(2) 0.0507(8) Uani 1 1 d .
H18 H 0.7968 0.0504 0.9678 0.061 Uiso 1 1 calc R
Cd1 Cd 0.906598(7) 0.60593(3) 0.851059(10) 0.02753(11) Uani 1 1 d .
N1 N 1.01822(8) 1.2882(3) 1.13524(12) 0.0313(5) Uani 1 1 d .
N2 N 0.95893(9) 1.0867(3) 1.12946(13) 0.0269(5) Uani 1 1 d .
N3 N 0.82943(9) 0.5624(4) 0.84278(12) 0.0304(5) Uani 1 1 d .
N4 N 0.76440(10) 0.4244(4) 0.84538(13) 0.0350(6) Uani 1 1 d .
O1 O 0.90399(11) 0.6975(3) 1.28188(12) 0.0534(6) Uani 1 1 d .
O2 O 0.87518(9) 0.4219(3) 1.22036(12) 0.0424(5) Uani 1 1 d .
O3 O 0.89061(11) 1.0460(4) 0.95511(13) 0.0528(6) Uani 1 1 d .
O4 O 0.93502(9) 0.7707(4) 0.97022(11) 0.0455(5) Uani 1 1 d .
O5 O 0.95326(11) 0.3546(4) 0.94332(14) 0.0654(8) Uani 1 1 d .
H5A H 0.9845 0.3446 0.9524 0.098 Uiso 1 1 d R
H5B H 0.9375 0.2443 0.9272 0.098 Uiso 1 1 d R
O6 O 0.87530(8) 0.9534(3) 0.81761(11) 0.0388(4) Uani 1 1 d D
H6A H 0.8641(11) 0.980(6) 0.8444(16) 0.800 Uiso 1 1 d D
H6B H 0.8813(17) 1.050(4) 0.800(2) 0.080 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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 N2 111.2(2) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N2 106.4(3) . .
C3 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
C2 C3 N1 109.8(3) . .
C2 C3 H3 125.1 . .
N1 C3 H3 125.1 . .
C5 C4 C9 121.3(2) . .
C5 C4 N2 118.3(2) . .
C9 C4 N2 120.4(2) . .
C4 C5 C6 120.0(2) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 118.9(2) . .
C5 C6 C11 120.3(2) . .
C7 C6 C11 120.6(2) . .
C8 C7 C6 120.5(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 121.4(3) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C8 C9 C4 117.9(2) . .
C8 C9 C10 119.1(2) . .
C4 C9 C10 123.1(2) . .
O3 C10 O4 125.9(3) . .
O3 C10 C9 117.9(3) . .
O4 C10 C9 116.2(2) . .
O2 C11 O1 122.1(3) . .
O2 C11 C6 118.7(3) . .
O1 C11 C6 118.9(2) . .
C13 C12 N3 109.5(3) . .
C13 C12 H12 125.2 . .
N3 C12 H12 125.2 . .
C12 C13 N4 106.7(3) . .
C12 C13 H13 126.6 . .
N4 C13 H13 126.6 . .
N3 C14 N4 111.4(3) . .
N3 C14 H14 124.3 . .
N4 C14 H14 124.3 . .
N4 C15 C16 113.0(2) . .
N4 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
N4 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C18 C16 C17 118.3(3) . .
C18 C16 C15 121.0(3) . .
C17 C16 C15 120.6(3) . .
C16 C17 C18 120.9(3) . 7_657
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 7_657 .
C16 C18 C17 120.8(3) . 7_657
C16 C18 H18 119.6 . .
C17 C18 H18 119.6 7_657 .
N1 Cd1 N3 168.46(8) 5_777 .
N1 Cd1 O5 90.47(9) 5_777 .
N3 Cd1 O5 95.87(9) . .
N1 Cd1 O2 86.01(8) 5_777 6_565
N3 Cd1 O2 97.93(8) . 6_565
O5 Cd1 O2 125.99(9) . 6_565
N1 Cd1 O4 86.70(8) 5_777 .
N3 Cd1 O4 85.63(8) . .
O5 Cd1 O4 75.10(9) . .
O2 Cd1 O4 157.70(7) 6_565 .
N1 Cd1 O6 86.32(8) 5_777 .
N3 Cd1 O6 83.39(8) . .
O5 Cd1 O6 150.18(9) . .
O2 Cd1 O6 83.39(7) 6_565 .
O4 Cd1 O6 75.12(7) . .
N1 Cd1 O1 93.30(8) 5_777 6_565
N3 Cd1 O1 97.71(9) . 6_565
O5 Cd1 O1 74.16(9) . 6_565
O2 Cd1 O1 52.36(7) 6_565 6_565
O4 Cd1 O1 149.26(7) . 6_565
O6 Cd1 O1 135.60(7) . 6_565
C1 N1 C3 105.9(2) . .
C1 N1 Cd1 127.01(19) . 5_777
C3 N1 Cd1 125.90(19) . 5_777
C1 N2 C2 106.7(2) . .
C1 N2 C4 128.4(2) . .
C2 N2 C4 124.9(2) . .
C14 N3 C12 105.2(2) . .
C14 N3 Cd1 127.0(2) . .
C12 N3 Cd1 127.83(19) . .
C14 N4 C13 107.1(2) . .
C14 N4 C15 126.2(3) . .
C13 N4 C15 126.6(3) . .
C11 O1 Cd1 90.63(17) . 6_566
C11 O2 Cd1 94.29(19) . 6_566
C10 O4 Cd1 128.98(19) . .
Cd1 O5 H5A 109.6 . .
Cd1 O5 H5B 109.2 . .
H5A O5 H5B 109.3 . .
Cd1 O6 H6A 104(3) . .
Cd1 O6 H6B 138(3) . .
H6A O6 H6B 114.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.314(3) .
C1 N2 1.344(4) .
C1 H1 0.9300 .
C2 C3 1.346(5) .
C2 N2 1.367(4) .
C2 H2 0.9300 .
C3 N1 1.359(4) .
C3 H3 0.9300 .
C4 C5 1.385(4) .
C4 C9 1.389(4) .
C4 N2 1.426(3) .
C5 C6 1.388(4) .
C5 H5 0.9300 .
C6 C7 1.391(4) .
C6 C11 1.501(4) .
C7 C8 1.373(4) .
C7 H7 0.9300 .
C8 C9 1.386(4) .
C8 H8 0.9300 .
C9 C10 1.518(4) .
C10 O3 1.240(4) .
C10 O4 1.249(4) .
C11 O2 1.242(3) .
C11 O1 1.253(4) .
C12 C13 1.342(5) .
C12 N3 1.368(4) .
C12 H12 0.9300 .
C13 N4 1.352(4) .
C13 H13 0.9300 .
C14 N3 1.316(4) .
C14 N4 1.334(4) .
C14 H14 0.9300 .
C15 N4 1.469(4) .
C15 C16 1.505(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.372(5) .
C16 C17 1.374(5) .
C17 C18 1.387(5) 7_657
C17 H17 0.9300 .
C18 C17 1.387(5) 7_657
C18 H18 0.9300 .
Cd1 N1 2.233(2) 5_777
Cd1 N3 2.245(2) .
Cd1 O5 2.417(2) .
Cd1 O2 2.438(2) 6_565
Cd1 O4 2.483(2) .
Cd1 O6 2.497(2) .
Cd1 O1 2.510(2) 6_565
N1 Cd1 2.233(2) 5_777
O1 Cd1 2.510(2) 6_566
O2 Cd1 2.438(2) 6_566
O5 H5A 0.8542 .
O5 H5B 0.8542 .
O6 H6A 0.8200(11) .
O6 H6B 0.8200(11) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 C2 C3 N1 -1.4(5) . .
C9 C4 C5 C6 -0.9(4) . .
N2 C4 C5 C6 178.6(2) . .
C4 C5 C6 C7 -2.0(4) . .
C4 C5 C6 C11 171.8(2) . .
C5 C6 C7 C8 3.0(5) . .
C11 C6 C7 C8 -170.8(3) . .
C6 C7 C8 C9 -1.2(5) . .
C7 C8 C9 C4 -1.7(5) . .
C7 C8 C9 C10 178.5(3) . .
C5 C4 C9 C8 2.7(4) . .
N2 C4 C9 C8 -176.8(3) . .
C5 C4 C9 C10 -177.5(3) . .
N2 C4 C9 C10 3.1(4) . .
C8 C9 C10 O3 110.0(3) . .
C4 C9 C10 O3 -69.9(4) . .
C8 C9 C10 O4 -69.2(4) . .
C4 C9 C10 O4 110.9(3) . .
C5 C6 C11 O2 -155.3(3) . .
C7 C6 C11 O2 18.4(4) . .
C5 C6 C11 O1 18.7(4) . .
C7 C6 C11 O1 -167.6(3) . .
N3 C12 C13 N4 0.2(4) . .
N4 C15 C16 C18 -94.0(4) . .
N4 C15 C16 C17 87.2(4) . .
C18 C16 C17 C18 0.1(6) . 7_657
C15 C16 C17 C18 178.9(3) . 7_657
C17 C16 C18 C17 -0.1(6) . 7_657
C15 C16 C18 C17 -178.9(3) . 7_657
N2 C1 N1 C3 -0.5(4) . .
N2 C1 N1 Cd1 167.62(17) . 5_777
C2 C3 N1 C1 1.2(4) . .
C2 C3 N1 Cd1 -167.1(3) . 5_777
N1 C1 N2 C2 -0.4(4) . .
N1 C1 N2 C4 178.0(2) . .
C3 C2 N2 C1 1.1(4) . .
C3 C2 N2 C4 -177.4(3) . .
C5 C4 N2 C1 128.0(3) . .
C9 C4 N2 C1 -52.4(4) . .
C5 C4 N2 C2 -53.8(4) . .
C9 C4 N2 C2 125.7(3) . .
N4 C14 N3 C12 0.2(3) . .
N4 C14 N3 Cd1 179.76(18) . .
C13 C12 N3 C14 -0.2(4) . .
C13 C12 N3 Cd1 -179.8(2) . .
N1 Cd1 N3 C14 -151.5(4) 5_777 .
O5 Cd1 N3 C14 -28.5(3) . .
O2 Cd1 N3 C14 99.1(2) 6_565 .
O4 Cd1 N3 C14 -103.0(2) . .
O6 Cd1 N3 C14 -178.5(2) . .
O1 Cd1 N3 C14 46.2(2) 6_565 .
N1 Cd1 N3 C12 27.9(5) 5_777 .
O5 Cd1 N3 C12 150.9(2) . .
O2 Cd1 N3 C12 -81.5(2) 6_565 .
O4 Cd1 N3 C12 76.4(2) . .
O6 Cd1 N3 C12 0.9(2) . .
O1 Cd1 N3 C12 -134.4(2) 6_565 .
N3 C14 N4 C13 -0.1(4) . .
N3 C14 N4 C15 178.8(3) . .
C12 C13 N4 C14 0.0(4) . .
C12 C13 N4 C15 -178.9(3) . .
C16 C15 N4 C14 91.3(4) . .
C16 C15 N4 C13 -90.0(4) . .
O2 C11 O1 Cd1 7.7(3) . 6_566
C6 C11 O1 Cd1 -166.1(2) . 6_566
O1 C11 O2 Cd1 -7.9(3) . 6_566
C6 C11 O2 Cd1 165.8(2) . 6_566
O3 C10 O4 Cd1 -58.0(4) . .
C9 C10 O4 Cd1 121.2(2) . .
N1 Cd1 O4 C10 130.6(3) 5_777 .
N3 Cd1 O4 C10 -40.7(3) . .
O5 Cd1 O4 C10 -138.0(3) . .
O2 Cd1 O4 C10 59.5(3) 6_565 .
O6 Cd1 O4 C10 43.6(2) . .
O1 Cd1 O4 C10 -138.5(2) 6_565 .
