#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:44:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180194 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/90/7109002.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_7109002
loop_
_publ_author_name
'Dong Liu'
'Jian-Ping Lang'
'Brendan F. Abrahams'
_publ_section_title
;
 Stepwise ligand transformations through [2+2] photodimerization and
 hydrothermal in situ oxidation reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              2682
_journal_paper_doi               10.1039/c3cc39286d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C34 H26 Cd N2 O4'
_chemical_formula_sum            'C34 H26 Cd N2 O4'
_chemical_formula_weight         638.98
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.72(3)
_cell_angle_beta                 93.61(3)
_cell_angle_gamma                108.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.298(2)
_cell_length_b                   10.631(2)
_cell_length_c                   14.608(3)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4391
_cell_measurement_theta_min      2.9734
_cell_volume                     1425.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10799
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0993
_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)+(0.0390P)²+7.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                2871
_reflns_number_total             4978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39286d.txt
_cod_data_source_block           2
_cod_database_code               7109002
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
Cd1 Cd 0.62347(7) 0.41552(8) 0.55156(7) 0.0680(4) Uani 1 1 d .
N1 N 0.6931(7) 0.6116(9) 0.6884(7) 0.062(2) Uani 1 1 d .
N2 N 0.5466(8) 0.2316(9) 0.4057(8) 0.066(2) Uani 1 1 d .
O1 O 0.7302(7) 0.2843(8) 0.6157(6) 0.079(2) Uani 1 1 d .
O2 O 0.8553(6) 0.4149(7) 0.5413(5) 0.0631(18) Uani 1 1 d .
O3 O 1.4287(6) 0.3011(7) 0.6044(6) 0.072(2) Uani 1 1 d .
O4 O 1.3648(6) 0.4404(7) 0.5409(5) 0.0641(19) Uani 1 1 d .
C1 C 0.6773(13) 0.6020(15) 0.7747(11) 0.092(4) Uani 1 1 d .
H1 H 0.6273 0.5133 0.7779 0.111 Uiso 1 1 calc R
C2 C 0.7327(17) 0.7209(18) 0.8661(11) 0.105(5) Uani 1 1 d .
H2 H 0.7182 0.7097 0.9265 0.126 Uiso 1 1 calc R
C3 C 0.8090(15) 0.8533(15) 0.8605(11) 0.090(4) Uani 1 1 d .
C4 C 0.8157(11) 0.8630(13) 0.7702(10) 0.077(3) Uani 1 1 d .
H4 H 0.8569 0.9510 0.7629 0.093 Uiso 1 1 calc R
C5 C 0.7604(10) 0.7403(12) 0.6878(9) 0.069(3) Uani 1 1 d .
H5 H 0.7720 0.7499 0.6266 0.083 Uiso 1 1 calc R
C6 C 0.9086(14) 0.9896(16) 0.9461(11) 0.118(5) Uani 1 1 d D
H6 H 0.8865 1.0740 0.9465 0.141 Uiso 1 1 calc R
C7 C 0.9257(13) 0.9819(18) 1.0524(13) 0.117(5) Uani 1 1 d .
H7 H 0.8782 0.8838 1.0494 0.140 Uiso 1 1 calc R
C8 C 0.8766(16) 1.0837(14) 1.1324(12) 0.100(4) Uani 1 1 d .
C9 C 0.8339(12) 1.0452(13) 1.2116(10) 0.078(3) Uani 1 1 d .
H9 H 0.8007 0.9498 1.2062 0.094 Uiso 1 1 calc R
C10 C 0.8408(11) 1.1476(13) 1.2971(10) 0.076(3) Uani 1 1 d .
H10 H 0.8122 1.1223 1.3508 0.092 Uiso 1 1 calc R
C11 C 0.8890(12) 1.2869(13) 1.3053(10) 0.082(3) Uani 1 1 d .
H11 H 0.8989 1.3561 1.3661 0.099 Uiso 1 1 calc R
C12 C 0.9228(13) 1.3274(14) 1.2276(11) 0.093(4) Uani 1 1 d .
H12 H 0.9516 1.4227 1.2328 0.112 Uiso 1 1 calc R
C13 C 0.9129(13) 1.2207(14) 1.1390(10) 0.090(4) Uani 1 1 d .
H13 H 0.9319 1.2451 1.0833 0.108 Uiso 1 1 calc R
C14 C 0.5582(10) 0.2437(12) 0.3148(10) 0.071(3) Uani 1 1 d .
H14 H 0.5965 0.3347 0.3118 0.086 Uiso 1 1 calc R
C15 C 0.5169(11) 0.1304(14) 0.2274(10) 0.079(3) Uani 1 1 d .
H15 H 0.5243 0.1450 0.1674 0.095 Uiso 1 1 calc R
C16 C 0.4654(12) -0.0023(14) 0.2311(11) 0.085(4) Uani 1 1 d .
C17 C 0.4492(12) -0.0220(12) 0.3223(11) 0.082(4) Uani 1 1 d .
H17 H 0.4120 -0.1124 0.3264 0.098 Uiso 1 1 calc R
C18 C 0.4908(11) 0.0978(12) 0.4046(10) 0.076(3) Uani 1 1 d .
H18 H 0.4792 0.0851 0.4648 0.091 Uiso 1 1 calc R
C19 C 0.4181(15) -0.1261(15) 0.1355(12) 0.110(5) Uani 1 1 d .
H19 H 0.4483 -0.1127 0.0787 0.132 Uiso 1 1 calc R
C20 C 0.335(2) -0.2536(17) 0.1305(15) 0.152(7) Uani 1 1 d .
H20 H 0.3033 -0.2677 0.1869 0.182 Uiso 1 1 calc R
C21 C 0.2902(15) -0.3747(12) 0.0353(9) 0.154(5) Uani 1 1 d GU
C22 C 0.3602(13) -0.3771(12) -0.0432(11) 0.170(5) Uani 1 1 d GU
H22 H 0.4401 -0.3006 -0.0382 0.204 Uiso 1 1 calc R
C23 C 0.3120(15) -0.4926(15) -0.1290(9) 0.173(5) Uani 1 1 d GU
H23 H 0.3594 -0.4943 -0.1821 0.208 Uiso 1 1 calc R
C24 C 0.1939(15) -0.6058(12) -0.1364(9) 0.170(5) Uani 1 1 d GU
H24 H 0.1613 -0.6839 -0.1944 0.204 Uiso 1 1 calc R
C25 C 0.1238(12) -0.6033(12) -0.0579(11) 0.169(5) Uani 1 1 d GU
H25 H 0.0439 -0.6798 -0.0629 0.202 Uiso 1 1 calc R
C26 C 0.1720(15) -0.4878(14) 0.0279(9) 0.162(5) Uani 1 1 d GU
H26 H 0.1247 -0.4861 0.0810 0.195 Uiso 1 1 calc R
C27 C 0.9533(8) 0.2668(9) 0.5918(8) 0.055(2) Uani 1 1 d .
C28 C 0.9215(9) 0.1457(10) 0.6169(9) 0.069(3) Uani 1 1 d .
H28 H 0.8323 0.1048 0.6291 0.082 Uiso 1 1 calc R
C29 C 1.0228(10) 0.0852(11) 0.6240(10) 0.079(4) Uani 1 1 d .
H29 H 0.9995 -0.0002 0.6363 0.094 Uiso 1 1 calc R
C30 C 1.1593(9) 0.1514(10) 0.6128(8) 0.060(3) Uani 1 1 d .
H30 H 1.2291 0.1145 0.6221 0.072 Uiso 1 1 calc R
C31 C 1.1891(8) 0.2722(10) 0.5877(8) 0.055(2) Uani 1 1 d .
C32 C 1.0869(8) 0.3285(10) 0.5756(7) 0.054(2) Uani 1 1 d .
H32 H 1.1077 0.4083 0.5564 0.065 Uiso 1 1 calc R
C33 C 0.8386(9) 0.3257(11) 0.5793(8) 0.061(3) Uani 1 1 d .
C34 C 1.3396(9) 0.3424(11) 0.5778(8) 0.058(3) Uani 1 1 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 Cd1 N2 174.1(3) . .
N1 Cd1 O3 94.2(3) . 1_455
N2 Cd1 O3 87.4(3) . 1_455
N1 Cd1 O4 88.6(3) . 2_766
N2 Cd1 O4 85.9(3) . 2_766
O3 Cd1 O4 126.5(2) 1_455 2_766
N1 Cd1 O1 96.1(3) . .
N2 Cd1 O1 89.6(3) . .
O3 Cd1 O1 84.8(2) 1_455 .
O4 Cd1 O1 148.0(2) 2_766 .
N1 Cd1 O2 93.6(3) . .
N2 Cd1 O2 88.8(3) . .
O3 Cd1 O2 138.9(2) 1_455 .
O4 Cd1 O2 94.0(2) 2_766 .
O1 Cd1 O2 54.2(2) . .
N1 Cd1 C33 97.3(3) . .
N2 Cd1 C33 87.2(3) . .
O3 Cd1 C33 112.5(3) 1_455 .
O4 Cd1 C33 120.1(3) 2_766 .
O1 Cd1 C33 28.0(3) . .
O2 Cd1 C33 26.4(3) . .
N1 Cd1 O4 87.4(2) . 1_455
N2 Cd1 O4 89.3(2) . 1_455
O3 Cd1 O4 50.6(2) 1_455 1_455
O4 Cd1 O4 76.3(2) 2_766 1_455
O1 Cd1 O4 135.3(2) . 1_455
O2 Cd1 O4 170.2(2) . 1_455
C33 Cd1 O4 162.9(3) . 1_455
N1 Cd1 C34 92.6(3) . 1_455
N2 Cd1 C34 86.5(3) . 1_455
O3 Cd1 C34 24.5(3) 1_455 1_455
O4 Cd1 C34 102.1(3) 2_766 1_455
O1 Cd1 C34 109.2(3) . 1_455
O2 Cd1 C34 162.9(3) . 1_455
C33 Cd1 C34 136.7(3) . 1_455
O4 Cd1 C34 26.2(2) 1_455 1_455
C1 N1 C5 115.6(11) . .
C1 N1 Cd1 121.0(8) . .
C5 N1 Cd1 123.2(8) . .
C18 N2 C14 114.5(10) . .
C18 N2 Cd1 120.2(8) . .
C14 N2 Cd1 125.2(7) . .
C33 O1 Cd1 91.3(6) . .
C33 O2 Cd1 91.7(5) . .
C34 O3 Cd1 103.9(7) . 1_655
C34 O4 Cd1 168.5(6) . 2_766
C34 O4 Cd1 81.6(5) . 1_655
Cd1 O4 Cd1 103.7(2) 2_766 1_655
N1 C1 C2 123.9(13) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 117.5(13) . .
C3 C2 H2 121.2 . .
C1 C2 H2 121.2 . .
C4 C3 C2 117.5(14) . .
C4 C3 C6 113.8(14) . .
C2 C3 C6 128.0(14) . .
C3 C4 C5 119.2(13) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 125.9(12) . .
N1 C5 H5 117.0 . .
C4 C5 H5 117.0 . .
C3 C6 C7 118.0(13) . .
C3 C6 C7 114.8(12) . 2_777
C7 C6 C7 89.4(13) . 2_777
C3 C6 H6 111.0 . .
C7 C6 H6 111.0 . .
C7 C6 H6 111.0 2_777 .
C8 C7 C6 117.0(13) . .
C8 C7 C6 120.0(14) . 2_777
C6 C7 C6 90.6(13) . 2_777
C8 C7 H7 109.3 . .
C6 C7 H7 109.3 . .
C6 C7 H7 109.3 2_777 .
C13 C8 C9 119.5(14) . .
C13 C8 C7 119.0(14) . .
C9 C8 C7 118.8(13) . .
C10 C9 C8 119.2(12) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 120.6(13) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 121.5(13) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 117.4(13) . .
C11 C12 H12 121.3 . .
C13 C12 H12 121.3 . .
C8 C13 C12 121.4(14) . .
C8 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
N2 C14 C15 124.4(11) . .
N2 C14 H14 117.8 . .
C15 C14 H14 117.8 . .
C16 C15 C14 118.3(13) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C15 C16 C17 120.0(12) . .
C15 C16 C19 118.4(14) . .
C17 C16 C19 121.5(13) . .
C18 C17 C16 117.0(11) . .
C18 C17 H17 121.5 . .
C16 C17 H17 121.5 . .
N2 C18 C17 125.6(12) . .
N2 C18 H18 117.2 . .
C17 C18 H18 117.2 . .
C20 C19 C16 121.5(17) . .
C20 C19 H19 119.2 . .
C16 C19 H19 119.2 . .
C19 C20 C21 120.5(19) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C26 120.0 . .
C22 C21 C20 123.5(13) . .
C26 C21 C20 116.5(13) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C28 C27 C32 119.7(8) . .
C28 C27 C33 118.5(8) . .
C32 C27 C33 121.7(9) . .
C27 C28 C29 119.8(8) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 120.4(9) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 118.8(9) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C32 C31 C30 120.8(8) . .
C32 C31 C34 122.0(9) . .
C30 C31 C34 117.2(8) . .
C31 C32 C27 120.3(9) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
O2 C33 O1 122.2(8) . .
O2 C33 C27 120.1(9) . .
O1 C33 C27 117.6(9) . .
O2 C33 Cd1 61.9(5) . .
O1 C33 Cd1 60.8(5) . .
C27 C33 Cd1 176.7(7) . .
O3 C34 O4 123.4(9) . .
O3 C34 C31 118.6(10) . .
O4 C34 C31 117.9(9) . .
O3 C34 Cd1 51.6(5) . 1_655
O4 C34 Cd1 72.2(5) . 1_655
C31 C34 Cd1 167.9(7) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.282(9) .
Cd1 N2 2.297(10) .
Cd1 O3 2.313(6) 1_455
Cd1 O4 2.313(8) 2_766
Cd1 O1 2.378(7) .
Cd1 O2 2.404(6) .
Cd1 C33 2.725(9) .
Cd1 O4 2.757(6) 1_455
Cd1 C34 2.865(9) 1_455
N1 C1 1.312(15) .
N1 C5 1.330(13) .
N2 C18 1.352(12) .
N2 C14 1.381(14) .
O1 C33 1.278(11) .
O2 C33 1.212(11) .
O3 C34 1.223(11) .
O3 Cd1 2.313(6) 1_655
O4 C34 1.278(12) .
O4 Cd1 2.313(8) 2_766
O4 Cd1 2.757(6) 1_655
C1 C2 1.461(18) .
C1 H1 0.9400 .
C2 C3 1.413(19) .
C2 H2 0.9400 .
C3 C4 1.358(17) .
C3 C6 1.589(19) .
C4 C5 1.404(15) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.58(2) .
C6 C7 1.635(9) 2_777
C6 H6 0.9900 .
C7 C8 1.56(2) .
C7 C6 1.635(9) 2_777
C7 H7 0.9900 .
C8 C13 1.357(17) .
C8 C9 1.392(18) .
C9 C10 1.365(15) .
C9 H9 0.9400 .
C10 C11 1.372(16) .
C10 H10 0.9400 .
C11 C12 1.359(17) .
C11 H11 0.9400 .
C12 C13 1.411(17) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C15 1.393(16) .
C14 H14 0.9400 .
C15 C16 1.363(16) .
C15 H15 0.9400 .
C16 C17 1.421(18) .
C16 C19 1.522(17) .
C17 C18 1.383(16) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.34(2) .
C19 H19 0.9400 .
C20 C21 1.505(18) .
C20 H20 0.9400 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9400 .
C23 C24 1.3900 .
C23 H23 0.9400 .
C24 C25 1.3900 .
C24 H24 0.9400 .
C25 C26 1.3900 .
C25 H25 0.9400 .
C26 H26 0.9400 .
C27 C28 1.393(13) .
C27 C32 1.398(12) .
C27 C33 1.524(12) .
C28 C29 1.399(13) .
C28 H28 0.9400 .
C29 C30 1.408(13) .
C29 H29 0.9400 .
C30 C31 1.391(13) .
C30 H30 0.9400 .
C31 C32 1.389(12) .
C31 C34 1.533(12) .
C32 H32 0.9400 .
C34 Cd1 2.865(9) 1_655
