#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:57:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180524 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/93/7219390.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_7219390
loop_
_publ_author_name
'zhang, xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, Structures, Topologies, and Luminescence Properties of Four
 Coordination Polymers Based on Bifunctional 6-(4-pyridyl)-terephthalic
 Acid and Bis(imidazole) Bridging Linkers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13501F
_journal_year                    2015
_chemical_formula_sum            'C20 H18 Cd N3 O6'
_chemical_formula_weight         508.77
_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
;
2014-10-26 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.494(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.979(2)
_cell_length_b                   18.789(4)
_cell_length_c                   18.662(5)
_cell_measurement_reflns_used    8747
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.21
_cell_volume                     4173.4(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+13.7127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3414
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13501f2.cif
_cod_data_source_block           z
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        4173.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219390
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 0.6242(4) 0.1270(2) 0.4317(2) 0.0414(10) Uani 1 1 d .
H1 H 0.6981 0.1355 0.4233 0.050 Uiso 1 1 calc R
C2 C 0.5415(4) 0.1330(3) 0.3748(2) 0.0416(9) Uani 1 1 d .
H2 H 0.5600 0.1455 0.3293 0.050 Uiso 1 1 calc R
C3 C 0.4306(3) 0.12032(17) 0.3852(2) 0.0286(8) Uani 1 1 d .
C4 C 0.4091(3) 0.1010(2) 0.4547(2) 0.0330(8) Uani 1 1 d .
H4 H 0.3362 0.0915 0.4644 0.040 Uiso 1 1 calc R
C5 C 0.4974(3) 0.0964(2) 0.5084(2) 0.0356(8) Uani 1 1 d .
H5 H 0.4820 0.0834 0.5543 0.043 Uiso 1 1 calc R
C6 C 0.3412(3) 0.13040(19) 0.32466(19) 0.0284(7) Uani 1 1 d .
C7 C 0.3398(3) 0.19322(19) 0.28454(19) 0.0303(7) Uani 1 1 d .
H7 H 0.3938 0.2279 0.2973 0.036 Uiso 1 1 calc R
C8 C 0.2598(3) 0.2048(2) 0.22624(19) 0.0325(8) Uani 1 1 d .
C9 C 0.1780(3) 0.1536(2) 0.2077(2) 0.0388(9) Uani 1 1 d .
H9 H 0.1241 0.1608 0.1684 0.047 Uiso 1 1 calc R
C10 C 0.1770(3) 0.0920(2) 0.2479(2) 0.0387(9) Uani 1 1 d .
H10 H 0.1209 0.0583 0.2362 0.046 Uiso 1 1 calc R
C11 C 0.2583(3) 0.07942(19) 0.30532(19) 0.0306(7) Uani 1 1 d .
C12 C 0.2580(3) 0.00833(19) 0.34251(18) 0.0312(8) Uani 1 1 d .
C13 C 0.2633(3) 0.2701(2) 0.1808(2) 0.0357(8) Uani 1 1 d .
C14 C 0.4663(3) 0.3169(2) 0.0318(2) 0.0391(9) Uani 1 1 d .
H14 H 0.4614 0.2772 0.0610 0.047 Uiso 1 1 calc R
C15 C 0.5292(4) 0.3925(2) -0.0422(3) 0.0423(10) Uani 1 1 d .
H15 H 0.5734 0.4151 -0.0732 0.051 Uiso 1 1 calc R
C16 C 0.4294(3) 0.4146(2) -0.0235(2) 0.0398(9) Uani 1 1 d .
H16 H 0.3927 0.4562 -0.0397 0.048 Uiso 1 1 calc R
C17 C 0.6534(3) 0.2882(2) -0.0046(2) 0.0359(8) Uani 1 1 d .
C18 C 0.6731(3) 0.2478(2) -0.0644(2) 0.0382(8) Uani 1 1 d .
C19 C 0.7264(3) 0.2904(2) 0.0578(2) 0.0384(9) Uani 1 1 d .
H19 H 0.7084 0.3179 0.0963 0.046 Uiso 1 1 calc R
C20 C 0.5923(4) 0.2440(3) -0.1315(3) 0.0525(11) Uani 1 1 d .
H20A H 0.5183 0.2341 -0.1189 0.079 Uiso 1 1 calc R
H20B H 0.6149 0.2068 -0.1620 0.079 Uiso 1 1 calc R
H20C H 0.5918 0.2886 -0.1565 0.079 Uiso 1 1 calc R
Cd1 Cd 0.24791(2) 0.382910(13) 0.089830(13) 0.02718(14) Uani 1 1 d .
N1 N 0.6046(3) 0.10961(16) 0.49813(17) 0.0319(7) Uani 1 1 d .
N2 N 0.5519(3) 0.32968(17) -0.00611(19) 0.0364(7) Uani 1 1 d .
N3 N 0.3900(3) 0.36683(18) 0.02291(18) 0.0349(7) Uani 1 1 d .
O1 O 0.3412(2) -0.03127(15) 0.34348(16) 0.0435(7) Uani 1 1 d .
O2 O 0.1733(3) -0.00902(16) 0.37063(19) 0.0533(8) Uani 1 1 d .
O3 O 0.3363(3) 0.31684(18) 0.19709(19) 0.0599(9) Uani 1 1 d .
O4 O 0.1947(3) 0.27532(18) 0.12561(17) 0.0545(8) Uani 1 1 d .
O1W O 0.7702(12) 0.4660(5) 0.1075(7) 0.164(3) Uani 1 1 d D
O2W O 0.4139(6) 0.4097(6) 0.3193(4) 0.135(2) Uani 1 1 d D
H3W H 0.457(5) 0.4405(17) 0.338(4) 0.12(3) Uiso 1 1 d D
H1W H 0.819(3) 0.463(7) 0.143(3) 0.29(6) Uiso 1 1 d D
H4W H 0.439(5) 0.3689(10) 0.323(3) 0.06(2) Uiso 1 1 d D
H2W H 0.7053(16) 0.464(5) 0.117(3) 0.10(4) 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'
Cd Cd -0.8075 1.2024 '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 C2 123.6(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.8(4) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 117.0(4) . .
C2 C3 C6 119.7(3) . .
C4 C3 C6 123.3(4) . .
C5 C4 C3 119.1(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.5 . .
N1 C5 C4 123.6(3) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C11 C6 C7 118.4(3) . .
C11 C6 C3 122.8(3) . .
C7 C6 C3 118.8(3) . .
C8 C7 C6 121.3(3) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 119.5(3) . .
C7 C8 C13 121.0(4) . .
C9 C8 C13 119.4(3) . .
C10 C9 C8 119.7(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 121.0(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C6 120.0(3) . .
C10 C11 C12 118.0(3) . .
C6 C11 C12 121.9(3) . .
O1 C12 O2 122.1(3) . .
O1 C12 C11 119.6(3) . .
O2 C12 C11 118.3(3) . .
O1 C12 Cd1 61.97(19) . 4_545
O2 C12 Cd1 60.1(2) . 4_545
C11 C12 Cd1 178.4(3) . 4_545
O4 C13 O3 121.5(4) . .
O4 C13 C8 118.4(4) . .
O3 C13 C8 120.1(4) . .
O4 C13 Cd1 55.2(2) . .
O3 C13 Cd1 66.4(2) . .
C8 C13 Cd1 173.5(3) . .
N3 C14 N2 111.9(3) . .
N3 C14 H14 124.0 . .
N2 C14 H14 124.0 . .
C16 C15 N2 105.6(4) . .
C16 C15 H15 127.2 . .
N2 C15 H15 127.2 . .
C15 C16 N3 110.0(3) . .
C15 C16 H16 125.0 . .
N3 C16 H16 125.0 . .
C19 C17 C18 123.1(3) . .
C19 C17 N2 117.0(4) . .
C18 C17 N2 119.9(4) . .
C17 C18 C19 115.7(4) . 7_655
C17 C18 C20 123.0(4) . .
C19 C18 C20 121.3(4) 7_655 .
C17 C19 C18 121.3(4) . 7_655
C17 C19 H19 119.4 . .
C18 C19 H19 119.4 7_655 .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.4 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 Cd1 O4 107.65(13) . .
N3 Cd1 N1 98.30(12) . 8_455
O4 Cd1 N1 93.65(11) . 8_455
N3 Cd1 O2 89.31(11) . 4
O4 Cd1 O2 144.24(12) . 4
N1 Cd1 O2 115.30(12) 8_455 4
N3 Cd1 O1 143.27(11) . 4
O4 Cd1 O1 107.31(12) . 4
N1 Cd1 O1 90.37(11) 8_455 4
O2 Cd1 O1 55.13(10) 4 4
N3 Cd1 O3 95.76(13) . .
O4 Cd1 O3 54.57(11) . .
N1 Cd1 O3 147.96(11) 8_455 .
O2 Cd1 O3 93.44(12) 4 .
O1 Cd1 O3 95.34(12) 4 .
N3 Cd1 C12 116.32(12) . 4
O4 Cd1 C12 128.97(12) . 4
N1 Cd1 C12 103.94(11) 8_455 4
O2 Cd1 C12 27.50(10) 4 4
O1 Cd1 C12 27.63(10) 4 4
O3 Cd1 C12 95.24(11) . 4
N3 Cd1 C13 103.97(12) . .
O4 Cd1 C13 27.11(12) . .
N1 Cd1 C13 120.58(12) 8_455 .
O2 Cd1 C13 119.25(13) 4 .
O1 Cd1 C13 101.93(11) 4 .
O3 Cd1 C13 27.48(12) . .
C12 Cd1 C13 113.38(11) 4 .
C1 N1 C5 116.9(3) . .
C1 N1 Cd1 119.1(3) . 8_556
C5 N1 Cd1 123.6(3) . 8_556
C14 N2 C15 107.1(3) . .
C14 N2 C17 126.2(3) . .
C15 N2 C17 126.5(3) . .
C14 N3 C16 105.4(3) . .
C14 N3 Cd1 126.2(3) . .
C16 N3 Cd1 127.0(3) . .
C12 O1 Cd1 90.4(2) . 4_545
C12 O2 Cd1 92.4(2) . 4_545
C13 O3 Cd1 86.1(2) . .
C13 O4 Cd1 97.7(3) . .
H1W O1W H2W 114.3(16) . .
H3W O2W H4W 114.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(5) .
C1 C2 1.373(6) .
C1 H1 0.9300 .
C2 C3 1.385(6) .
C2 H2 0.9300 .
C3 C4 1.399(5) .
C3 C6 1.478(5) .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 N1 1.342(5) .
C5 H5 0.9300 .
C6 C11 1.397(5) .
C6 C7 1.397(5) .
C7 C8 1.384(5) .
C7 H7 0.9300 .
C8 C9 1.389(6) .
C8 C13 1.494(5) .
C9 C10 1.381(6) .
C9 H9 0.9300 .
C10 C11 1.384(5) .
C10 H10 0.9300 .
C11 C12 1.505(5) .
C12 O1 1.242(4) .
C12 O2 1.238(5) .
C12 Cd1 2.678(4) 4_545
C13 O4 1.246(5) .
C13 O3 1.253(5) .
C13 Cd1 2.709(4) .
C14 N3 1.307(5) .
C14 N2 1.331(5) .
C14 H14 0.9300 .
C15 C16 1.350(6) .
C15 N2 1.371(5) .
C15 H15 0.9300 .
C16 N3 1.367(5) .
C16 H16 0.9300 .
C17 C19 1.376(6) .
C17 C18 1.392(6) .
C17 N2 1.441(5) .
C18 C19 1.395(5) 7_655
C18 C20 1.494(6) .
C19 C18 1.395(5) 7_655
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
Cd1 N3 2.243(3) .
Cd1 O4 2.244(3) .
Cd1 N1 2.288(3) 8_455
Cd1 O2 2.324(3) 4
Cd1 O1 2.364(3) 4
Cd1 O3 2.488(3) .
Cd1 C12 2.678(4) 4
N1 Cd1 2.288(3) 8_556
O1 Cd1 2.364(3) 4_545
O2 Cd1 2.324(3) 4_545
O1W H1W 0.83(3) .
O1W H2W 0.820(3) .
O2W H3W 0.825(7) .
O2W H4W 0.821(2) .
