#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032806.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_7032806
loop_
_publ_author_name
'Zhang, Liyan'
'Sun, Liying'
'Li, Xinyuan'
'Tian, Yulan'
'Yuan, Guozan'
_publ_section_title
;
 Five 8-hydroxyquinolinate-based coordination polymers with tunable
 structures and photoluminescent properties for sensing nitroaromatics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/c4dt02897j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C40 H28 Cd N6 O2'
_chemical_formula_weight         737.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0309(8)
_cell_length_b                   17.7660(15)
_cell_length_c                   20.1395(18)
_cell_measurement_temperature    296(2)
_cell_volume                     3231.2(5)
_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 0.997
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15611
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.608
_refine_diff_density_min         -3.882
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0821
_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)+(0.1629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                1938
_reflns_number_total             2837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02897j2.cif
_cod_data_source_block           f:\paper-~1\zn-cdp~2\4-cif\ygz
_cod_depositor_comments
'Adding full bibliography for 7032803--7032807.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7032806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'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
Cd1 Cd 0.5000 0.0000 0.5000 0.0471(3) Uani 1 2 d S
O1 O 0.5974(3) 0.07610(16) 0.56345(16) 0.0345(8) Uani 1 1 d .
N1 N 0.3252(4) 0.0916(2) 0.50928(18) 0.0327(9) Uani 1 1 d .
C1 C 0.1404(7) 0.0376(3) 0.4352(3) 0.0610(17) Uani 1 1 d .
H1A H 0.2044 0.0396 0.3972 0.092 Uiso 1 1 calc R
H1B H 0.0404 0.0476 0.4217 0.092 Uiso 1 1 calc R
H1C H 0.1457 -0.0114 0.4550 0.092 Uiso 1 1 calc R
N2 N 0.9497(6) 0.2567(4) 0.6803(3) 0.0683(15) Uani 1 1 d .
C2 C 0.1884(6) 0.0960(3) 0.4851(2) 0.0379(12) Uani 1 1 d .
N3 N 0.1177(5) 0.4415(2) 0.5894(2) 0.0398(10) Uani 1 1 d .
C3 C 0.0917(6) 0.1534(3) 0.5044(2) 0.0400(13) Uani 1 1 d .
H3 H -0.0058 0.1529 0.4896 0.048 Uiso 1 1 calc R
C4 C 0.1389(5) 0.2095(2) 0.5445(2) 0.0360(11) Uani 1 1 d .
H4 H 0.0746 0.2482 0.5560 0.043 Uiso 1 1 calc R
C5 C 0.2858(5) 0.2096(2) 0.5689(2) 0.0299(10) Uani 1 1 d .
C6 C 0.3745(5) 0.1465(2) 0.5519(2) 0.0288(10) Uani 1 1 d .
C7 C 0.5205(5) 0.1361(2) 0.5790(2) 0.0287(10) Uani 1 1 d .
C8 C 0.5758(5) 0.1921(2) 0.6215(2) 0.0313(10) Uani 1 1 d .
C9 C 0.4866(5) 0.2546(3) 0.6364(3) 0.0327(11) Uani 1 1 d .
H9 H 0.5251 0.2906 0.6651 0.039 Uiso 1 1 calc R
C10 C 0.3465(5) 0.2664(2) 0.6118(2) 0.0327(11) Uani 1 1 d .
C11 C 0.7268(5) 0.1881(3) 0.6488(2) 0.0344(11) Uani 1 1 d .
C12 C 0.7908(6) 0.1211(3) 0.6713(3) 0.0499(14) Uani 1 1 d .
H12 H 0.7391 0.0759 0.6689 0.060 Uiso 1 1 calc R
C13 C 0.9339(7) 0.1236(4) 0.6975(3) 0.0647(17) Uani 1 1 d .
H13 H 0.9801 0.0800 0.7124 0.078 Uiso 1 1 calc R
C14 C 1.0048(7) 0.1916(6) 0.7006(3) 0.074(2) Uani 1 1 d .
H14 H 1.0997 0.1921 0.7186 0.089 Uiso 1 1 calc R
C15 C 0.8139(6) 0.2524(3) 0.6546(3) 0.0484(13) Uani 1 1 d .
H15 H 0.7730 0.2971 0.6389 0.058 Uiso 1 1 calc R
C16 C 0.2667(5) 0.3373(2) 0.6274(2) 0.0337(11) Uani 1 1 d .
C17 C 0.2664(6) 0.3678(3) 0.6905(3) 0.0484(14) Uani 1 1 d .
H17 H 0.3166 0.3438 0.7248 0.058 Uiso 1 1 calc R
C18 C 0.1911(7) 0.4344(3) 0.7024(3) 0.0601(16) Uani 1 1 d .
H18 H 0.1903 0.4555 0.7447 0.072 Uiso 1 1 calc R
C19 C 0.1179(7) 0.4688(3) 0.6512(3) 0.0547(15) Uani 1 1 d .
H19 H 0.0661 0.5130 0.6598 0.066 Uiso 1 1 calc R
C20 C 0.1924(5) 0.3775(2) 0.5789(2) 0.0351(11) Uani 1 1 d .
H20 H 0.1945 0.3586 0.5358 0.042 Uiso 1 1 calc 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
O1 Cd1 O1 179.998(1) . 5_656
O1 Cd1 N1 102.98(13) . 5_656
O1 Cd1 N1 77.02(13) 5_656 5_656
O1 Cd1 N1 77.02(13) . .
O1 Cd1 N1 102.98(13) 5_656 .
N1 Cd1 N1 179.999(1) 5_656 .
O1 Cd1 N3 90.45(13) . 7_655
O1 Cd1 N3 89.55(13) 5_656 7_655
N1 Cd1 N3 93.49(14) 5_656 7_655
N1 Cd1 N3 86.51(14) . 7_655
O1 Cd1 N3 89.55(13) . 3_556
O1 Cd1 N3 90.45(13) 5_656 3_556
N1 Cd1 N3 86.50(14) 5_656 3_556
N1 Cd1 N3 93.49(14) . 3_556
N3 Cd1 N3 179.999(1) 7_655 3_556
C7 O1 Cd1 117.2(3) . .
C2 N1 C6 119.2(4) . .
C2 N1 Cd1 131.0(3) . .
C6 N1 Cd1 109.6(3) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C14 N2 C15 114.6(6) . .
N1 C2 C3 121.4(4) . .
N1 C2 C1 118.1(4) . .
C3 C2 C1 120.5(5) . .
C19 N3 C20 117.1(4) . .
C19 N3 Cd1 123.9(3) . 3_456
C20 N3 Cd1 119.0(3) . 3_456
C4 C3 C2 120.5(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.3(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 116.4(4) . .
C4 C5 C10 124.6(4) . .
C6 C5 C10 119.0(4) . .
N1 C6 C5 122.0(4) . .
N1 C6 C7 116.2(4) . .
C5 C6 C7 121.8(4) . .
O1 C7 C8 122.3(4) . .
O1 C7 C6 120.0(4) . .
C8 C7 C6 117.7(4) . .
C7 C8 C9 119.1(4) . .
C7 C8 C11 121.5(4) . .
C9 C8 C11 119.4(4) . .
C10 C9 C8 124.9(4) . .
C10 C9 H9 117.5 . .
C8 C9 H9 117.5 . .
C9 C10 C5 117.4(4) . .
C9 C10 C16 120.0(4) . .
C5 C10 C16 122.6(4) . .
C15 C11 C12 116.0(5) . .
C15 C11 C8 121.0(4) . .
C12 C11 C8 123.0(4) . .
C11 C12 C13 118.5(6) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C14 C13 C12 118.6(6) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N2 C14 C13 125.5(6) . .
N2 C14 H14 117.3 . .
C13 C14 H14 117.3 . .
N2 C15 C11 126.7(6) . .
N2 C15 H15 116.6 . .
C11 C15 H15 116.6 . .
C17 C16 C20 116.5(4) . .
C17 C16 C10 121.9(4) . .
C20 C16 C10 121.5(4) . .
C16 C17 C18 119.7(5) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 119.2(5) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
N3 C19 C18 122.7(5) . .
N3 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
N3 C20 C16 124.8(4) . .
N3 C20 H20 117.6 . .
C16 C20 H20 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.058(3) .
Cd1 O1 2.058(3) 5_656
Cd1 N1 2.275(4) 5_656
Cd1 N1 2.275(4) .
Cd1 N3 2.335(4) 7_655
Cd1 N3 2.335(4) 3_556
O1 C7 1.309(5) .
N1 C2 1.330(6) .
N1 C6 1.373(6) .
C1 C2 1.507(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
N2 C14 1.324(10) .
N2 C15 1.333(7) .
C2 C3 1.398(7) .
N3 C19 1.335(7) .
N3 C20 1.340(6) .
N3 Cd1 2.335(4) 3_456
C3 C4 1.351(7) .
C3 H3 0.9300 .
C4 C5 1.415(6) .
C4 H4 0.9300 .
C5 C6 1.419(6) .
C5 C10 1.437(6) .
C6 C7 1.440(6) .
C7 C8 1.405(6) .
C8 C9 1.404(6) .
C8 C11 1.472(6) .
C9 C10 1.375(6) .
C9 H9 0.9300 .
C10 C16 1.485(6) .
C11 C15 1.392(7) .
C11 C12 1.399(7) .
C12 C13 1.397(8) .
C12 H12 0.9300 .
C13 C14 1.369(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.381(7) .
C16 C20 1.384(6) .
C17 C18 1.385(7) .
C17 H17 0.9300 .
C18 C19 1.369(8) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20 0.9300 .
