#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210890.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_7210890
loop_
_publ_author_name
'Liu, Gui-lei'
'Li, Hui'
_publ_section_title
;
 Auxiliary ligand-controlled supramolecular assembly of three Cd(ii)
 coordination polymers based on a (E)-3-(quinolin-4-yl) acrylic acid:
 syntheses, structures and photoluminescent properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6870
_journal_paper_doi               10.1039/c3ce40864g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C39 H30 Cd N5 O6'
_chemical_formula_weight         777.08
_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                 108.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.048(4)
_cell_length_b                   12.245(2)
_cell_length_c                   29.217(6)
_cell_measurement_temperature    153(2)
_cell_volume                     6788(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21737
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1142
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+403.9642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                4810
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40864g.txt
_cod_data_source_block           lgl17
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6788(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210890
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 0.1957(6) 0.4419(9) 0.1497(4) 0.021(2) Uani 1 1 d .
C2 C 0.2112(6) 0.5508(10) 0.1370(4) 0.026(3) Uani 1 1 d .
H2 H 0.2399 0.5951 0.1613 0.031 Uiso 1 1 calc R
C3 C 0.1871(6) 0.5904(9) 0.0932(4) 0.020(2) Uani 1 1 d .
H3 H 0.1631 0.5412 0.0693 0.024 Uiso 1 1 calc R
C4 C 0.1929(6) 0.7020(10) 0.0769(4) 0.024(3) Uani 1 1 d .
C5 C 0.2207(7) 0.7847(10) 0.1091(5) 0.034(3) Uani 1 1 d .
H5 H 0.2379 0.7701 0.1421 0.041 Uiso 1 1 calc R
C6 C 0.2230(7) 0.8915(11) 0.0921(5) 0.032(3) Uani 1 1 d .
H6 H 0.2399 0.9463 0.1149 0.038 Uiso 1 1 calc R
C7 C 0.1757(6) 0.8389(10) 0.0132(4) 0.024(3) Uani 1 1 d U
C8 C 0.1542(8) 0.8700(12) -0.0351(5) 0.044(4) Uani 1 1 d .
H8 H 0.1564 0.9429 -0.0434 0.053 Uiso 1 1 calc R
C9 C 0.1295(9) 0.7913(13) -0.0708(5) 0.048(4) Uani 1 1 d .
H9 H 0.1191 0.8097 -0.1032 0.058 Uiso 1 1 calc R
C10 C 0.1202(8) 0.6845(12) -0.0574(5) 0.040(3) Uani 1 1 d U
H10 H 0.0993 0.6339 -0.0815 0.048 Uiso 1 1 calc R
C11 C 0.1408(7) 0.6516(11) -0.0104(5) 0.036(3) Uani 1 1 d .
H11 H 0.1358 0.5789 -0.0028 0.043 Uiso 1 1 calc R
C12 C 0.1695(6) 0.7278(9) 0.0266(4) 0.021(2) Uani 1 1 d .
C13 C 0.1334(5) 0.1420(9) 0.2587(4) 0.016(2) Uani 1 1 d U
C14 C 0.1177(6) 0.0933(11) 0.2951(4) 0.029(3) Uani 1 1 d U
H14 H 0.1320 0.1253 0.3256 0.035 Uiso 1 1 calc R
C15 C 0.0771(14) -0.012(2) 0.2871(10) 0.107(9) Uani 1 1 d .
C16 C 0.0596(11) -0.078(2) 0.3269(8) 0.107(9) Uani 1 1 d DU
C17 C 0.1080(10) -0.0965(13) 0.3708(5) 0.059(5) Uani 1 1 d DU
H17 H 0.1503 -0.0588 0.3776 0.070 Uiso 1 1 calc R
C18 C 0.1013(8) -0.1644(12) 0.4063(5) 0.050(4) Uani 1 1 d DU
H18 H 0.1375 -0.1767 0.4352 0.060 Uiso 1 1 calc R
C19 C -0.0136(10) -0.1977(17) 0.3517(7) 0.081(5) Uani 1 1 d DU
C20 C -0.0786(9) -0.249(2) 0.3411(9) 0.109(9) Uani 1 1 d D
H20 H -0.0855 -0.2926 0.3653 0.131 Uiso 1 1 calc R
C21 C -0.1327(11) -0.243(2) 0.2992(8) 0.114(12) Uani 1 1 d D
H21 H -0.1753 -0.2788 0.2942 0.137 Uiso 1 1 calc R
C22 C -0.1199(11) -0.1784(19) 0.2646(10) 0.145(15) Uani 1 1 d D
H22 H -0.1555 -0.1729 0.2349 0.174 Uiso 1 1 calc R
C23 C -0.0585(10) -0.121(2) 0.2701(8) 0.122(11) Uani 1 1 d D
C24 C -0.0040(9) -0.1356(16) 0.3140(7) 0.080(6) Uani 1 1 d D
C25 C 0.2851(6) 0.1775(10) 0.1535(5) 0.028(3) Uani 1 1 d .
H25 H 0.2707 0.2373 0.1330 0.033 Uiso 1 1 calc R
C26 C 0.3459(6) 0.1231(9) 0.1544(5) 0.026(3) Uani 1 1 d .
H26 H 0.3726 0.1467 0.1356 0.031 Uiso 1 1 calc R
C27 C 0.2646(5) 0.0591(9) 0.2085(4) 0.018(2) Uani 1 1 d .
H27 H 0.2368 0.0363 0.2268 0.022 Uiso 1 1 calc R
C28 C 0.0721(8) 0.0469(11) 0.1078(5) 0.040(4) Uani 1 1 d .
H28 H 0.0860 0.0123 0.1378 0.048 Uiso 1 1 calc R
C29 C 0.0430(8) -0.0165(10) 0.0668(4) 0.037(3) Uani 1 1 d .
H29 H 0.0407 -0.0920 0.0695 0.044 Uiso 1 1 calc R
C30 C 0.0175(6) 0.0325(9) 0.0221(4) 0.021(2) Uani 1 1 d .
C31 C 0.0246(8) 0.1433(11) 0.0208(4) 0.040(4) Uani 1 1 d .
H31 H 0.0096 0.1806 -0.0085 0.048 Uiso 1 1 calc R
C32 C 0.0543(8) 0.1991(11) 0.0635(5) 0.047(4) Uani 1 1 d .
H32 H 0.0556 0.2749 0.0620 0.056 Uiso 1 1 calc R
C33 C -0.0087(5) 0.3009(9) 0.1861(4) 0.017(2) Uani 1 1 d .
H33 H -0.0081 0.2250 0.1876 0.021 Uiso 1 1 calc R
C34 C -0.0675(6) 0.3549(9) 0.1881(4) 0.022(2) Uani 1 1 d .
H34 H -0.1055 0.3166 0.1919 0.027 Uiso 1 1 calc R
C35 C -0.0692(6) 0.4694(9) 0.1845(4) 0.019(2) Uani 1 1 d .
C36 C -0.0100(6) 0.5217(10) 0.1800(5) 0.029(3) Uani 1 1 d .
H36 H -0.0089 0.5974 0.1781 0.035 Uiso 1 1 calc R
C37 C 0.0466(6) 0.4612(10) 0.1784(5) 0.027(3) Uani 1 1 d .
H37 H 0.0852 0.4974 0.1746 0.033 Uiso 1 1 calc R
C38 C -0.1334(6) 0.5309(10) 0.1848(4) 0.024(3) Uani 1 1 d .
C39 C -0.1755(6) 0.4991(9) 0.2109(4) 0.022(2) Uani 1 1 d .
H39 H -0.1641 0.4373 0.2304 0.026 Uiso 1 1 calc R
Cd1 Cd 0.14573(4) 0.24911(8) 0.17651(3) 0.0192(2) Uani 1 1 d .
N1 N 0.2034(6) 0.9193(9) 0.0469(4) 0.039(3) Uani 1 1 d .
N2 N 0.0362(9) -0.2126(15) 0.3954(6) 0.093(5) Uani 1 1 d DU
N3 N 0.2454(5) 0.1469(7) 0.1813(3) 0.019(2) Uani 1 1 d .
N4 N 0.0811(5) 0.1529(8) 0.1067(3) 0.020(2) Uani 1 1 d .
N5 N 0.0487(5) 0.3530(8) 0.1819(3) 0.023(2) Uani 1 1 d .
O1 O 0.2118(4) 0.4152(6) 0.1943(3) 0.0239(18) Uani 1 1 d .
O2 O 0.1638(4) 0.3740(6) 0.1173(3) 0.0245(18) Uani 1 1 d .
O3 O 0.1024(4) 0.1088(6) 0.2153(3) 0.0249(18) Uani 1 1 d .
O4 O 0.1754(4) 0.2183(6) 0.2661(3) 0.0267(19) Uani 1 1 d .
O5 O 0.2184(12) 0.1262(12) 0.0117(8) 0.167(11) Uani 1 1 d .
H5A H 0.2173 0.0607 0.0211 0.201 Uiso 1 1 d R
H5B H 0.2507 0.1316 -0.0011 0.201 Uiso 1 1 d R
O6 O 0.1857(11) 0.3344(13) 0.0283(6) 0.119(6) Uani 1 1 d .
H6B H 0.1799 0.3133 0.0545 0.142 Uiso 1 1 d R
H6A H 0.1530 0.3095 0.0041 0.142 Uiso 1 1 d R
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
O2 C1 O1 119.6(10) . .
O2 C1 C2 120.8(11) . .
O1 C1 C2 119.6(10) . .
C3 C2 C1 123.5(11) . .
C2 C3 C4 128.5(11) . .
C5 C4 C12 118.0(11) . .
C5 C4 C3 121.4(10) . .
C12 C4 C3 120.6(10) . .
C4 C5 C6 119.7(11) . .
N1 C6 C5 124.9(12) . .
N1 C7 C8 116.8(12) . .
N1 C7 C12 122.4(10) . .
C8 C7 C12 120.8(12) . .
C9 C8 C7 119.4(13) . .
C8 C9 C10 119.2(12) . .
C11 C10 C9 122.4(14) . .
C10 C11 C12 119.7(13) . .
C11 C12 C4 124.2(11) . .
C11 C12 C7 118.2(11) . .
C4 C12 C7 117.6(10) . .
O4 C13 O3 120.1(10) . .
O4 C13 C14 121.3(10) . .
O3 C13 C14 118.6(10) . .
C13 C14 C15 120.9(14) . .
C14 C15 C16 125(2) . .
C17 C16 C24 119.0(19) . .
C17 C16 C15 122(2) . .
C24 C16 C15 118.1(18) . .
C16 C17 C18 127.1(18) . .
C17 C18 N2 113.7(16) . .
N2 C19 C20 120.0(18) . .
N2 C19 C24 124.5(17) . .
C20 C19 C24 115.4(19) . .
C21 C20 C19 127(2) . .
C20 C21 C22 115(2) . .
C21 C22 C23 125(2) . .
C22 C23 C24 116(2) . .
C19 C24 C16 114.0(17) . .
C19 C24 C23 121.6(19) . .
C16 C24 C23 123.8(18) . .
N3 C25 C26 122.5(11) . .
C25 C26 C38 118.4(11) . 3_545
N3 C27 C39 122.6(10) . 3_545
N4 C28 C29 123.6(12) . .
C30 C29 C28 119.9(11) . .
C31 C30 C29 116.7(11) . .
C31 C30 C30 122.2(13) . 5
C29 C30 C30 121.1(13) . 5
C30 C31 C32 119.0(12) . .
N4 C32 C31 125.0(12) . .
C34 C33 N5 123.0(10) . .
C33 C34 C35 118.6(11) . .
C36 C35 C34 117.7(10) . .
C36 C35 C38 122.1(10) . .
C34 C35 C38 120.2(10) . .
C37 C36 C35 119.7(11) . .
N5 C37 C36 122.9(12) . .
C39 C38 C26 118.1(10) . 3_455
C39 C38 C35 123.3(10) . .
C26 C38 C35 118.5(10) 3_455 .
C38 C39 C27 120.1(10) . 3_455
N3 Cd1 N4 90.2(3) . .
N3 Cd1 N5 173.1(3) . .
N4 Cd1 N5 95.3(3) . .
N3 Cd1 O3 91.3(3) . .
N4 Cd1 O3 82.4(3) . .
N5 Cd1 O3 85.5(3) . .
N3 Cd1 O1 92.2(3) . .
N4 Cd1 O1 136.6(3) . .
N5 Cd1 O1 86.5(3) . .
O3 Cd1 O1 140.8(3) . .
N3 Cd1 O2 93.3(3) . .
N4 Cd1 O2 82.2(3) . .
N5 Cd1 O2 91.4(3) . .
O3 Cd1 O2 163.9(2) . .
O1 Cd1 O2 54.4(2) . .
N3 Cd1 O4 87.0(3) . .
N4 Cd1 O4 134.9(3) . .
N5 Cd1 O4 86.2(3) . .
O3 Cd1 O4 52.8(3) . .
O1 Cd1 O4 88.5(3) . .
O2 Cd1 O4 142.9(3) . .
C6 N1 C7 117.4(11) . .
C19 N2 C18 121.1(17) . .
C27 N3 C25 118.3(9) . .
C27 N3 Cd1 123.5(7) . .
C25 N3 Cd1 118.2(7) . .
C28 N4 C32 115.4(11) . .
C28 N4 Cd1 121.0(8) . .
C32 N4 Cd1 123.5(8) . .
C37 N5 C33 118.0(10) . .
C37 N5 Cd1 122.4(8) . .
C33 N5 Cd1 119.5(7) . .
C1 O1 Cd1 93.2(7) . .
C1 O2 Cd1 92.1(7) . .
C13 O3 Cd1 96.1(6) . .
C13 O4 Cd1 90.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.268(13) .
C1 O1 1.278(13) .
C1 C2 1.445(17) .
C2 C3 1.307(16) .
C3 C4 1.465(16) .
C4 C5 1.373(16) .
C4 C12 1.425(15) .
C5 C6 1.407(18) .
C6 N1 1.295(16) .
C7 N1 1.375(16) .
C7 C8 1.389(17) .
C7 C12 1.432(16) .
C8 C9 1.39(2) .
C9 C10 1.39(2) .
C10 C11 1.363(18) .
C11 C12 1.403(17) .
C13 O4 1.229(13) .
C13 O3 1.285(13) .
C13 C14 1.343(15) .
C14 C15 1.50(3) .
C15 C16 1.55(3) .
C16 C17 1.354(16) .
C16 C24 1.397(17) .
C17 C18 1.370(15) .
C18 N2 1.374(15) .
C19 N2 1.355(16) .
C19 C20 1.390(17) .
C19 C24 1.401(16) .
C20 C21 1.351(18) .
C21 C22 1.368(10) .
C22 C23 1.382(18) .
C23 C24 1.401(17) .
C25 N3 1.359(15) .
C25 C26 1.382(15) .
C26 C38 1.413(16) 3_545
C27 N3 1.319(14) .
C27 C39 1.391(15) 3_545
C28 N4 1.313(16) .
C28 C29 1.389(17) .
C29 C30 1.377(16) .
C30 C31 1.366(17) .
C30 C30 1.49(2) 5
C31 C32 1.378(17) .
C32 N4 1.328(15) .
C33 C34 1.370(15) .
C33 N5 1.354(14) .
C34 C35 1.406(16) .
C35 C36 1.391(16) .
C35 C38 1.494(14) .
C36 C37 1.369(16) .
C37 N5 1.328(15) .
C38 C39 1.364(16) .
C38 C26 1.413(16) 3_455
C39 C27 1.391(15) 3_455
Cd1 N3 2.324(9) .
Cd1 N4 2.350(9) .
Cd1 N5 2.372(9) .
Cd1 O3 2.372(8) .
Cd1 O1 2.392(8) .
Cd1 O2 2.422(8) .
Cd1 O4 2.519(8) .
