#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180194 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/90/7109001.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_7109001
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                106.41(3)
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                108.85(3)
_cell_formula_units_Z            2
_cell_length_a                   10.258(2)
_cell_length_b                   10.714(2)
_cell_length_c                   14.328(3)
_cell_measurement_reflns_used    6186
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      3.0052
_cell_volume                     1408.4(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0615
_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            11404
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0450
_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)+(0.0652P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4092
_reflns_number_total             4934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39286d.txt
_cod_data_source_block           1
_cod_database_code               7109001
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 0.37602(3) 0.58856(3) 0.45290(2) 0.03231(13) Uani 1 1 d .
N1 N 0.3065(4) 0.3973(4) 0.3129(3) 0.0414(9) Uani 1 1 d .
N2 N 0.4510(3) 0.7694(4) 0.6009(3) 0.0366(8) Uani 1 1 d .
O1 O 0.5731(3) 0.7054(3) 0.3995(2) 0.0444(8) Uani 1 1 d .
O2 O 0.6342(3) 0.5583(3) 0.4546(2) 0.0433(8) Uani 1 1 d .
O3 O 1.1445(3) 0.5881(3) 0.4622(2) 0.0355(7) Uani 1 1 d .
O4 O 1.2698(3) 0.7153(4) 0.3802(2) 0.0475(8) Uani 1 1 d .
C1 C 0.2364(5) 0.2657(5) 0.3110(4) 0.0494(12) Uani 1 1 d .
H1 H 0.2121 0.2512 0.3702 0.059 Uiso 1 1 calc R
C2 C 0.1989(5) 0.1521(5) 0.2271(4) 0.0509(12) Uani 1 1 d .
H2 H 0.1526 0.0623 0.2301 0.061 Uiso 1 1 calc R
C3 C 0.2291(5) 0.1704(5) 0.1399(4) 0.0497(12) Uani 1 1 d .
C4 C 0.3001(6) 0.3052(6) 0.1401(4) 0.0600(14) Uani 1 1 d .
H4 H 0.3231 0.3222 0.0813 0.072 Uiso 1 1 calc R
C5 C 0.3368(5) 0.4153(6) 0.2290(4) 0.0532(13) Uani 1 1 d .
H5 H 0.3853 0.5061 0.2285 0.064 Uiso 1 1 calc R
C6 C 0.1885(6) 0.0465(6) 0.0489(4) 0.0553(13) Uani 1 1 d .
H6 H 0.1429 -0.0407 0.0564 0.066 Uiso 1 1 calc R
C7 C 0.2093(6) 0.0467(6) -0.0382(4) 0.0588(14) Uani 1 1 d .
H7 H 0.2563 0.1341 -0.0447 0.071 Uiso 1 1 calc R
C8 C 0.1683(5) -0.0742(5) -0.1302(4) 0.0497(12) Uani 1 1 d .
C9 C 0.1121(6) -0.2116(7) -0.1322(4) 0.0637(15) Uani 1 1 d .
H9 H 0.1009 -0.2312 -0.0726 0.076 Uiso 1 1 calc R
C10 C 0.0722(6) -0.3210(6) -0.2209(4) 0.0661(16) Uani 1 1 d .
H10 H 0.0348 -0.4137 -0.2212 0.079 Uiso 1 1 calc R
C11 C 0.0878(5) -0.2924(6) -0.3078(4) 0.0500(12) Uani 1 1 d .
H11 H 0.0596 -0.3653 -0.3682 0.060 Uiso 1 1 calc R
C12 C 0.1449(5) -0.1569(5) -0.3062(4) 0.0472(11) Uani 1 1 d .
H12 H 0.1572 -0.1376 -0.3657 0.057 Uiso 1 1 calc R
C13 C 0.1843(5) -0.0491(5) -0.2185(4) 0.0483(12) Uani 1 1 d .
H13 H 0.2227 0.0431 -0.2189 0.058 Uiso 1 1 calc R
C14 C 0.5072(5) 0.8992(5) 0.5969(3) 0.0422(11) Uani 1 1 d .
H14 H 0.5196 0.9103 0.5349 0.051 Uiso 1 1 calc R
C15 C 0.5479(5) 1.0170(5) 0.6784(3) 0.0457(11) Uani 1 1 d .
H15 H 0.5849 1.1059 0.6716 0.055 Uiso 1 1 calc R
C16 C 0.5331(5) 1.0020(5) 0.7712(3) 0.0423(11) Uani 1 1 d .
C17 C 0.4735(5) 0.8673(5) 0.7748(3) 0.0446(11) Uani 1 1 d .
H17 H 0.4595 0.8527 0.8357 0.054 Uiso 1 1 calc R
C18 C 0.4352(4) 0.7554(5) 0.6894(3) 0.0407(10) Uani 1 1 d .
H18 H 0.3962 0.6653 0.6937 0.049 Uiso 1 1 calc R
C19 C 0.5770(5) 1.1208(5) 0.8621(4) 0.0498(12) Uani 1 1 d .
H19 H 0.5449 1.1055 0.9193 0.060 Uiso 1 1 calc R
C20 C 0.6607(6) 1.2514(6) 0.8696(4) 0.0601(14) Uani 1 1 d .
H20 H 0.6917 1.2665 0.8120 0.072 Uiso 1 1 calc R
C21 C 0.7071(6) 1.3719(6) 0.9612(4) 0.0624(15) Uani 1 1 d .
C22 C 0.8229(8) 1.4880(7) 0.9668(5) 0.084(2) Uani 1 1 d .
H22 H 0.8683 1.4884 0.9119 0.101 Uiso 1 1 calc R
C23 C 0.8729(8) 1.6029(7) 1.0517(6) 0.097(2) Uani 1 1 d .
H23 H 0.9517 1.6798 1.0543 0.117 Uiso 1 1 calc R
C24 C 0.8058(9) 1.6034(8) 1.1324(5) 0.093(2) Uani 1 1 d .
H24 H 0.8408 1.6798 1.1908 0.111 Uiso 1 1 calc R
C25 C 0.6908(9) 1.4950(8) 1.1275(5) 0.105(3) Uani 1 1 d .
H25 H 0.6420 1.4974 1.1810 0.126 Uiso 1 1 calc R
C26 C 0.6437(8) 1.3774(7) 1.0416(5) 0.096(3) Uani 1 1 d .
H26 H 0.5657 1.3003 1.0401 0.115 Uiso 1 1 calc R
C27 C 0.8114(4) 0.7278(4) 0.4101(3) 0.0285(9) Uani 1 1 d .
C28 C 0.8460(4) 0.8500(4) 0.3860(3) 0.0349(9) Uani 1 1 d .
H28 H 0.7779 0.8893 0.3787 0.042 Uiso 1 1 calc R
C29 C 0.9804(4) 0.9134(5) 0.3729(3) 0.0432(11) Uani 1 1 d .
H29 H 1.0044 0.9974 0.3584 0.052 Uiso 1 1 calc R
C30 C 1.0792(4) 0.8544(5) 0.3810(3) 0.0367(10) Uani 1 1 d .
H30 H 1.1695 0.8969 0.3694 0.044 Uiso 1 1 calc R
C31 C 1.0488(4) 0.7336(4) 0.4060(3) 0.0285(9) Uani 1 1 d .
C32 C 0.9134(4) 0.6710(4) 0.4217(3) 0.0303(9) Uani 1 1 d .
H32 H 0.8911 0.5901 0.4401 0.036 Uiso 1 1 calc R
C33 C 0.6626(4) 0.6588(4) 0.4227(3) 0.0283(9) Uani 1 1 d .
C34 C 1.1610(4) 0.6747(4) 0.4160(3) 0.0308(9) 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 O2 88.57(13) . 2_666
N1 Cd1 O1 93.81(13) . .
O2 Cd1 O1 125.65(11) 2_666 .
N1 Cd1 N2 175.08(12) . .
O2 Cd1 N2 86.74(12) 2_666 .
O1 Cd1 N2 87.72(12) . .
N1 Cd1 O3 93.80(12) . 1_455
O2 Cd1 O3 95.32(10) 2_666 1_455
O1 Cd1 O3 138.45(10) . 1_455
N2 Cd1 O3 88.12(12) . 1_455
N1 Cd1 O4 93.62(13) . 1_455
O2 Cd1 O4 150.23(10) 2_666 1_455
O1 Cd1 O4 83.87(10) . 1_455
N2 Cd1 O4 91.19(13) . 1_455
O3 Cd1 O4 54.91(9) 1_455 1_455
N1 Cd1 C34 95.48(13) . 1_455
O2 Cd1 C34 122.76(11) 2_666 1_455
O1 Cd1 C34 111.04(11) . 1_455
N2 Cd1 C34 88.32(12) . 1_455
O3 Cd1 C34 27.50(10) 1_455 1_455
O4 Cd1 C34 27.47(10) 1_455 1_455
N1 Cd1 O2 84.78(12) . .
O2 Cd1 O2 76.37(10) 2_666 .
O1 Cd1 O2 49.96(10) . .
N2 Cd1 O2 92.66(12) . .
O3 Cd1 O2 171.59(9) 1_455 .
O4 Cd1 O2 133.40(9) 1_455 .
C34 Cd1 O2 160.86(10) 1_455 .
C5 N1 C1 117.2(4) . .
C5 N1 Cd1 118.6(3) . .
C1 N1 Cd1 124.2(3) . .
C18 N2 C14 117.4(4) . .
C18 N2 Cd1 125.0(3) . .
C14 N2 Cd1 117.5(3) . .
C33 O1 Cd1 104.3(2) . .
C33 O2 Cd1 165.5(3) . 2_666
C33 O2 Cd1 82.5(2) . .
Cd1 O2 Cd1 103.62(10) 2_666 .
C34 O3 Cd1 91.5(2) . 1_655
C34 O4 Cd1 91.2(2) . 1_655
N1 C1 C2 123.5(5) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 119.6(5) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 117.8(5) . .
C2 C3 C6 119.4(5) . .
C4 C3 C6 122.7(5) . .
C3 C4 C5 119.2(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.8(5) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C3 126.8(6) . .
C7 C6 H6 116.6 . .
C3 C6 H6 116.6 . .
C6 C7 C8 128.1(6) . .
C6 C7 H7 116.0 . .
C8 C7 H7 116.0 . .
C13 C8 C9 118.0(5) . .
C13 C8 C7 118.4(5) . .
C9 C8 C7 123.5(5) . .
C8 C9 C10 121.1(5) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 119.4(6) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 119.7(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.2 . .
C11 C12 C13 120.8(5) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C8 120.9(5) . .
C12 C13 H13 119.5 . .
C8 C13 H13 119.5 . .
N2 C14 C15 123.7(4) . .
N2 C14 H14 118.1 . .
C15 C14 H14 118.1 . .
C14 C15 C16 118.8(4) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C17 C16 C15 117.2(4) . .
C17 C16 C19 120.2(4) . .
C15 C16 C19 122.6(4) . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N2 C18 C17 122.8(4) . .
N2 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C20 C19 C16 124.6(5) . .
C20 C19 H19 117.7 . .
C16 C19 H19 117.7 . .
C19 C20 C21 125.1(5) . .
C19 C20 H20 117.5 . .
C21 C20 H20 117.5 . .
C26 C21 C22 117.0(6) . .
C26 C21 C20 124.0(6) . .
C22 C21 C20 119.0(5) . .
C23 C22 C21 121.5(6) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C24 C23 C22 119.5(7) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C25 C24 C23 120.1(7) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.5(7) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C21 C26 C25 122.2(6) . .
C21 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C28 C27 C32 119.6(3) . .
C28 C27 C33 119.0(4) . .
C32 C27 C33 121.4(4) . .
C29 C28 C27 119.9(4) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.2(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 121.4(4) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C32 118.4(4) . .
C30 C31 C34 119.5(3) . .
C32 C31 C34 122.1(3) . .
C27 C32 C31 120.4(4) . .
C27 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
O2 C33 O1 122.8(4) . .
O2 C33 C27 119.3(4) . .
O1 C33 C27 117.9(3) . .
O4 C34 O3 122.1(4) . .
O4 C34 C31 119.3(3) . .
O3 C34 C31 118.7(3) . .
O4 C34 Cd1 61.3(2) . 1_655
O3 C34 Cd1 61.0(2) . 1_655
C31 C34 Cd1 174.0(3) . 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 2.298(4) .
Cd1 O2 2.310(3) 2_666
Cd1 O1 2.311(3) .
Cd1 N2 2.312(4) .
Cd1 O3 2.385(3) 1_455
Cd1 O4 2.392(3) 1_455
Cd1 C34 2.727(4) 1_455
Cd1 O2 2.770(3) .
N1 C5 1.312(6) .
N1 C1 1.351(6) .
N2 C18 1.332(5) .
N2 C14 1.342(6) .
O1 C33 1.246(5) .
O2 C33 1.243(5) .
O2 Cd1 2.310(3) 2_666
O3 C34 1.259(5) .
O3 Cd1 2.385(3) 1_655
O4 C34 1.258(5) .
O4 Cd1 2.392(3) 1_655
C1 C2 1.373(7) .
C1 H1 0.9400 .
C2 C3 1.358(7) .
C2 H2 0.9400 .
C3 C4 1.391(8) .
C3 C6 1.494(7) .
C4 C5 1.399(7) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.279(7) .
C6 H6 0.9400 .
C7 C8 1.484(7) .
C7 H7 0.9400 .
C8 C13 1.376(7) .
C8 C9 1.388(8) .
C9 C10 1.392(8) .
C9 H9 0.9400 .
C10 C11 1.371(7) .
C10 H10 0.9400 .
C11 C12 1.371(7) .
C11 H11 0.9400 .
C12 C13 1.375(7) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C15 1.376(7) .
C14 H14 0.9400 .
C15 C16 1.396(7) .
C15 H15 0.9400 .
C16 C17 1.391(7) .
C16 C19 1.462(7) .
C17 C18 1.376(7) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.353(8) .
C19 H19 0.9400 .
C20 C21 1.477(8) .
C20 H20 0.9400 .
C21 C26 1.355(8) .
C21 C22 1.393(9) .
C22 C23 1.387(9) .
C22 H22 0.9400 .
C23 C24 1.382(10) .
C23 H23 0.9400 .
C24 C25 1.344(10) .
C24 H24 0.9400 .
C25 C26 1.411(9) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C27 C28 1.389(6) .
C27 C32 1.393(6) .
C27 C33 1.513(5) .
C28 C29 1.377(6) .
C28 H28 0.9400 .
C29 C30 1.371(6) .
C29 H29 0.9400 .
C30 C31 1.384(6) .
C30 H30 0.9400 .
C31 C32 1.397(5) .
C31 C34 1.498(6) .
C32 H32 0.9400 .
C34 Cd1 2.727(4) 1_655
