#------------------------------------------------------------------------------
#$Date: 2017-02-15 12:52:06 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/68/1516896.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_1516896
loop_
_publ_author_name
'Da Li'
'Jiayin Sun'
'Li Wang'
'Liying Zhang'
'Xiaohui Liu'
'Jianing Xu'
'Ping Zhang'
_publ_section_title
;
 Two new three-dimensional metal-organic frameworks constructed from a
 semirigid V-shaped ligand with luminescent and topology studies
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              154
_journal_page_last               159
_journal_paper_doi               10.1016/j.ica.2013.01.015
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety         'C30 H16 Cd2 N8 O10 '
_chemical_formula_sum            'C30 H16 Cd2 N8 O10'
_chemical_formula_weight         873.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.94(3)
_cell_angle_beta                 112.07(3)
_cell_angle_gamma                110.34(3)
_cell_formula_units_Z            2
_cell_length_a                   11.888(2)
_cell_length_b                   12.916(3)
_cell_length_c                   13.009(3)
_cell_measurement_reflns_used    4383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1689.4(9)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16641
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                6804
_reflns_number_total             7672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-154-159-2.cif
_cod_data_source_block           licd
_cod_original_cell_volume        1689.4(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1516896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
H3 H 0.739(4) 0.694(4) -0.073(4) 0.108(16) Uiso 1 1 d .
O9 O 0.58402(18) -0.12762(15) 0.74776(16) 0.0386(4) Uani 1 1 d .
C22 C 0.5641(2) -0.0488(2) 0.7097(2) 0.0320(5) Uani 1 1 d .
Cd1 Cd 0.525433(14) 0.322108(13) 0.324435(12) 0.02104(5) Uani 1 1 d .
Cd2 Cd 0.853357(14) 0.545971(13) 0.528479(12) 0.02014(5) Uani 1 1 d .
O1 O 0.81569(16) 0.64381(16) 0.38054(13) 0.0331(4) Uani 1 1 d .
O2 O 0.64432(15) 0.51206(14) 0.38664(12) 0.0254(3) Uani 1 1 d .
O3 O 0.71866(19) 0.6923(2) -0.01721(15) 0.0515(6) Uani 1 1 d .
O4 O 0.51455(17) 0.66961(17) -0.13583(13) 0.0357(4) Uani 1 1 d .
O7 O 0.81871(19) 0.38921(15) 0.58936(14) 0.0388(4) Uani 1 1 d .
O6 O 0.60080(19) 0.28121(19) 0.49692(15) 0.0423(5) Uani 1 1 d .
N5 N 0.72491(19) 0.21811(17) 0.29358(17) 0.0300(4) Uani 1 1 d .
N6 N 0.72214(18) 0.31794(17) 0.32566(16) 0.0262(4) Uani 1 1 d .
N7 N 0.84231(17) 0.39540(16) 0.38017(15) 0.0248(4) Uani 1 1 d .
N8 N 0.92734(17) 0.34742(16) 0.38436(15) 0.0235(4) Uani 1 1 d .
C30 C 0.8526(2) 0.2386(2) 0.32946(19) 0.0247(4) Uani 1 1 d .
N1 N -0.19415(18) 0.62354(18) -0.33714(15) 0.0262(4) Uani 1 1 d .
N2 N -0.3054(2) 0.64057(19) -0.38214(16) 0.0303(4) Uani 1 1 d .
N3 N -0.32864(18) 0.67467(18) -0.29883(15) 0.0281(4) Uani 1 1 d .
N4 N -0.23414(19) 0.68168(19) -0.19790(15) 0.0299(4) Uani 1 1 d .
C1 C 0.6033(2) 0.6105(2) 0.23758(17) 0.0239(4) Uani 1 1 d .
C6 C 0.4789(2) 0.5995(2) 0.22500(18) 0.0274(5) Uani 1 1 d .
H6 H 0.4510 0.5788 0.2812 0.033 Uiso 1 1 calc R
C2 C 0.6452(2) 0.6408(2) 0.15360(18) 0.0261(4) Uani 1 1 d .
H2 H 0.7306 0.6519 0.1638 0.031 Uiso 1 1 calc R
C7 C 0.6944(2) 0.58828(19) 0.34095(17) 0.0230(4) Uani 1 1 d .
C8 C 0.5955(2) 0.6736(2) -0.04240(18) 0.0274(5) Uani 1 1 d .
C3 C 0.5578(2) 0.6545(2) 0.05403(17) 0.0250(4) Uani 1 1 d .
C4 C 0.4332(2) 0.6452(2) 0.04070(18) 0.0292(5) Uani 1 1 d .
H4 H 0.3759 0.6559 -0.0254 0.035 Uiso 1 1 calc R
C23 C 0.7162(2) 0.3002(2) 0.56437(18) 0.0294(5) Uani 1 1 d .
C19 C 0.8665(2) 0.2070(2) 0.6611(2) 0.0303(5) Uani 1 1 d .
H19 H 0.9348 0.2641 0.6536 0.036 Uiso 1 1 calc R
C18 C 0.8904(2) 0.1214(2) 0.7119(2) 0.0318(5) Uani 1 1 d .
C17 C 0.7912(2) 0.0377(2) 0.7260(2) 0.0333(5) Uani 1 1 d .
H17 H 0.8075 -0.0197 0.7603 0.040 Uiso 1 1 calc R
C16 C 0.6666(2) 0.0402(2) 0.68839(19) 0.0283(5) Uani 1 1 d .
C21 C 0.6403(2) 0.1241(2) 0.63468(19) 0.0281(5) Uani 1 1 d .
H21 H 0.5559 0.1242 0.6081 0.034 Uiso 1 1 calc R
C20 C 0.7414(2) 0.2077(2) 0.62143(18) 0.0267(5) Uani 1 1 d .
C15 C -0.1504(2) 0.6501(2) -0.22287(17) 0.0241(4) Uani 1 1 d .
C5 C 0.3957(2) 0.6198(2) 0.12782(18) 0.0303(5) Uani 1 1 d .
O5 O 0.27791(18) 0.6133(2) 0.12804(15) 0.0509(6) Uani 1 1 d .
C29 C 0.8218(3) 0.0681(3) 0.2066(3) 0.0477(7) Uani 1 1 d .
H29 H 0.7502 0.0756 0.1507 0.057 Uiso 1 1 calc R
C28 C 0.8537(3) -0.0224(3) 0.1865(3) 0.0514(8) Uani 1 1 d .
H28 H 0.8029 -0.0764 0.1179 0.062 Uiso 1 1 calc R
C26 C 1.0368(3) 0.0477(2) 0.3717(2) 0.0415(6) Uani 1 1 d .
H26 H 1.1091 0.0404 0.4270 0.050 Uiso 1 1 calc R
C25 C 1.0039(3) 0.1379(2) 0.3914(2) 0.0370(6) Uani 1 1 d .
H25 H 1.0550 0.1919 0.4600 0.044 Uiso 1 1 calc R
C24 C 0.8964(2) 0.1480(2) 0.3103(2) 0.0295(5) Uani 1 1 d .
C12 C -0.0323(2) 0.6432(2) -0.13667(18) 0.0270(5) Uani 1 1 d .
O10 O 1.01864(18) 0.12798(16) 0.7555(2) 0.0470(5) Uani 1 1 d .
C9 C 0.1801(2) 0.6250(3) 0.03397(19) 0.0357(6) Uani 1 1 d .
C11 C 0.0079(2) 0.5574(2) -0.15486(19) 0.0331(5) Uani 1 1 d .
H11 H -0.0367 0.5059 -0.2250 0.040 Uiso 1 1 calc R
C27 C 0.9605(2) -0.0315(2) 0.2685(2) 0.0357(6) Uani 1 1 d .
O8 O 0.45576(19) -0.03336(18) 0.6875(2) 0.0510(5) Uani 1 1 d .
H22 H 0.4038 -0.0853 0.7011 0.076 Uiso 1 1 d R
C13 C 0.0370(3) 0.7207(3) -0.0317(2) 0.0409(6) Uani 1 1 d .
H13 H 0.0114 0.7789 -0.0189 0.049 Uiso 1 1 calc R
C10 C 0.1144(3) 0.5482(3) -0.0689(2) 0.0398(6) Uani 1 1 d .
H10 H 0.1408 0.4904 -0.0809 0.048 Uiso 1 1 calc R
C14 C 0.1436(3) 0.7121(3) 0.0536(2) 0.0454(7) Uani 1 1 d .
H14 H 0.1902 0.7644 0.1234 0.054 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'
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
C22 O9 Cd1 131.59(17) . 2_656
O9 C22 O8 124.0(2) . .
O9 C22 C16 121.3(2) . .
O8 C22 C16 114.6(2) . .
N3 Cd1 O6 104.14(7) 2_565 .
N3 Cd1 O2 96.28(7) 2_565 .
O6 Cd1 O2 95.97(8) . .
N3 Cd1 O9 87.96(8) 2_565 2_656
O6 Cd1 O9 86.01(8) . 2_656
O2 Cd1 O9 174.72(6) . 2_656
N3 Cd1 O4 91.95(7) 2_565 2_665
O6 Cd1 O4 161.07(7) . 2_665
O2 Cd1 O4 92.03(7) . 2_665
O9 Cd1 O4 84.66(8) 2_656 2_665
N3 Cd1 N6 172.53(6) 2_565 .
O6 Cd1 N6 83.10(7) . .
O2 Cd1 N6 84.62(7) . .
O9 Cd1 N6 90.77(7) 2_656 .
O4 Cd1 N6 80.59(7) 2_665 .
O7 Cd2 N8 107.16(8) . 2_766
O7 Cd2 N1 90.43(7) . 1_656
N8 Cd2 N1 95.16(7) 2_766 1_656
O7 Cd2 O2 102.91(7) . .
N8 Cd2 O2 149.29(6) 2_766 .
N1 Cd2 O2 90.66(6) 1_656 .
O7 Cd2 O1 151.35(7) . .
N8 Cd2 O1 94.11(7) 2_766 .
N1 Cd2 O1 106.88(7) 1_656 .
O2 Cd2 O1 55.47(6) . .
O7 Cd2 N7 72.75(7) . .
N8 Cd2 N7 100.98(7) 2_766 .
N1 Cd2 N7 159.44(7) 1_656 .
O2 Cd2 N7 81.97(6) . .
O1 Cd2 N7 84.72(6) . .
C7 O1 Cd2 91.43(13) . .
C7 O2 Cd1 133.04(13) . .
C7 O2 Cd2 91.78(13) . .
Cd1 O2 Cd2 108.45(7) . .
C8 O3 H3 116(3) . .
C8 O4 Cd1 145.96(15) . 2_665
C23 O7 Cd2 132.99(16) . .
C23 O6 Cd1 129.55(16) . .
C30 N5 N6 105.37(19) . .
N7 N6 N5 110.20(17) . .
N7 N6 Cd1 127.95(14) . .
N5 N6 Cd1 119.49(14) . .
N6 N7 N8 108.22(17) . .
N6 N7 Cd2 110.84(13) . .
N8 N7 Cd2 131.23(14) . .
C30 N8 N7 106.13(17) . .
C30 N8 Cd2 134.50(14) . 2_766
N7 N8 Cd2 119.36(14) . 2_766
N5 C30 N8 110.06(19) . .
N5 C30 C24 121.6(2) . .
N8 C30 C24 128.36(19) . .
N2 N1 C15 106.80(17) . .
N2 N1 Cd2 113.19(13) . 1_454
C15 N1 Cd2 139.72(15) . 1_454
N3 N2 N1 107.84(17) . .
N2 N3 N4 110.88(17) . .
N2 N3 Cd1 122.95(14) . 2_565
N4 N3 Cd1 124.52(13) . 2_565
C15 N4 N3 105.19(17) . .
C6 C1 C2 120.44(19) . .
C6 C1 C7 120.64(19) . .
C2 C1 C7 118.92(19) . .
C1 C6 C5 119.6(2) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C1 C2 C3 119.15(19) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
O1 C7 O2 121.32(19) . .
O1 C7 C1 120.1(2) . .
O2 C7 C1 118.59(19) . .
O4 C8 O3 124.8(2) . .
O4 C8 C3 121.1(2) . .
O3 C8 C3 114.11(19) . .
C4 C3 C2 121.03(19) . .
C4 C3 C8 119.17(19) . .
C2 C3 C8 119.73(19) . .
C3 C4 C5 118.72(19) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
O6 C23 O7 127.0(2) . .
O6 C23 C20 118.4(2) . .
O7 C23 C20 114.5(2) . .
C20 C19 C18 120.1(2) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C17 C18 O10 121.4(2) . .
C17 C18 C19 120.7(2) . .
O10 C18 C19 117.7(2) . .
C18 C17 C16 119.0(2) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C16 C21 121.0(2) . .
C17 C16 C22 117.3(2) . .
C21 C16 C22 121.7(2) . .
C20 C21 C16 119.1(2) . .
C20 C21 H21 120.4 . .
C16 C21 H21 120.4 . .
C19 C20 C21 120.1(2) . .
C19 C20 C23 119.6(2) . .
C21 C20 C23 120.3(2) . .
N4 C15 N1 109.29(18) . .
N4 C15 C12 123.60(18) . .
N1 C15 C12 127.09(18) . .
O5 C5 C4 124.74(19) . .
O5 C5 C6 114.34(19) . .
C4 C5 C6 120.9(2) . .
C5 O5 C9 121.47(17) . .
C28 C29 C24 120.4(3) . .
C28 C29 H29 119.8 . .
C24 C29 H29 119.8 . .
C27 C28 C29 119.3(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C27 C26 C25 119.1(2) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C24 C25 C26 120.5(2) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C24 C29 119.5(2) . .
C25 C24 C30 122.6(2) . .
C29 C24 C30 117.9(2) . .
C11 C12 C13 119.0(2) . .
C11 C12 C15 121.5(2) . .
C13 C12 C15 119.4(2) . .
C18 O10 C27 118.8(2) . 2_756
C10 C9 C14 121.4(2) . .
C10 C9 O5 122.3(3) . .
C14 C9 O5 116.0(2) . .
C10 C11 C12 120.3(2) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C28 C27 C26 121.2(2) . .
C28 C27 O10 115.8(2) . 2_756
C26 C27 O10 122.8(2) . 2_756
C22 O8 H22 109.5 . .
C14 C13 C12 120.6(2) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C9 C10 C11 119.4(2) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C9 C14 C13 119.2(2) . .
C9 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O9 C22 1.219(3) .
O9 Cd1 2.317(2) 2_656
C22 O8 1.299(3) .
C22 C16 1.486(3) .
Cd1 N3 2.2516(18) 2_565
Cd1 O6 2.2578(18) .
Cd1 O2 2.2647(19) .
Cd1 O9 2.317(2) 2_656
Cd1 O4 2.3350(16) 2_665
Cd1 N6 2.3519(17) .
Cd2 O7 2.1868(18) .
Cd2 N8 2.247(2) 2_766
Cd2 N1 2.2964(18) 1_656
Cd2 O2 2.3363(18) .
Cd2 O1 2.3625(18) .
Cd2 N7 2.576(2) .
O1 C7 1.238(3) .
O2 C7 1.271(3) .
O3 C8 1.301(3) .
O3 H3 0.84(5) .
O4 C8 1.218(3) .
O4 Cd1 2.3350(16) 2_665
O7 C23 1.261(3) .
O6 C23 1.243(3) .
N5 C30 1.328(3) .
N5 N6 1.343(3) .
N6 N7 1.301(3) .
N7 N8 1.344(2) .
N8 C30 1.339(3) .
N8 Cd2 2.247(2) 2_766
C30 C24 1.478(3) .
N1 N2 1.333(2) .
N1 C15 1.350(3) .
N1 Cd2 2.2964(18) 1_454
N2 N3 1.300(3) .
N3 N4 1.341(3) .
N3 Cd1 2.2516(18) 2_565
N4 C15 1.330(3) .
C1 C6 1.379(3) .
C1 C2 1.389(3) .
C1 C7 1.496(3) .
C6 C5 1.389(3) .
C6 H6 0.9300 .
C2 C3 1.392(3) .
C2 H2 0.9300 .
C8 C3 1.491(3) .
C3 C4 1.385(3) .
C4 C5 1.386(3) .
C4 H4 0.9300 .
C23 C20 1.507(3) .
C19 C20 1.382(3) .
C19 C18 1.385(3) .
C19 H19 0.9300 .
C18 C17 1.377(3) .
C18 O10 1.381(3) .
C17 C16 1.388(3) .
C17 H17 0.9300 .
C16 C21 1.392(3) .
C21 C20 1.385(3) .
C21 H21 0.9300 .
C15 C12 1.467(3) .
C5 O5 1.374(3) .
O5 C9 1.397(3) .
C29 C28 1.385(4) .
C29 C24 1.394(4) .
C29 H29 0.9300 .
C28 C27 1.366(4) .
C28 H28 0.9300 .
C26 C27 1.387(4) .
C26 C25 1.388(4) .
C26 H26 0.9300 .
C25 C24 1.373(3) .
C25 H25 0.9300 .
C12 C11 1.390(3) .
C12 C13 1.392(3) .
O10 C27 1.390(3) 2_756
C9 C10 1.370(4) .
C9 C14 1.379(4) .
C11 C10 1.388(3) .
C11 H11 0.9300 .
C27 O10 1.390(3) 2_756
O8 H22 0.8200 .
C13 C14 1.381(3) .
C13 H13 0.9300 .
C10 H10 0.9300 .
C14 H14 0.9300 .
