#------------------------------------------------------------------------------
#$Date: 2017-12-10 05:29:06 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119454.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_7119454
loop_
_publ_author_name
'Hu, Fei-Long'
'Wang, Hui-Fang'
'Guo, Dong'
'Zhang, Hui'
'Lang, Jian-Ping'
'Beves, Jonathon E.'
_publ_section_title
;
 Controlled formation of chiral networks and their reversible chiroptical
 switching behaviour by UV/microwave irradiation
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              7990
_journal_page_last               7993
_journal_paper_doi               10.1039/c6cc03256g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C36 H26 Cd N2 O4'
_chemical_formula_weight         662.99
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-05 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5436(2)
_cell_length_b                   14.5436(2)
_cell_length_c                   29.1864(9)
_cell_measurement_reflns_used    3891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4830
_cell_measurement_theta_min      3.4230
_cell_volume                     6173.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16279
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_correction_T_min  0.8526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+2.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                4700
_reflns_number_total             5445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03256g2.cif
_cod_data_source_block           1406667
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7119454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.67527(2) 0.57667(2) 0.055131(9) 0.04202(10) Uani 1 1 d . . .
N1 N 0.7819(3) 0.6951(3) 0.05347(12) 0.0500(9) Uani 1 1 d . A .
N2 N 0.5575(3) 0.4739(3) 0.06043(12) 0.0544(10) Uani 1 1 d . . .
O1 O 0.7698(3) 0.4688(3) 0.01126(10) 0.0709(10) Uani 1 1 d . . .
O2 O 0.5651(2) 0.6849(2) 0.02795(9) 0.0532(7) Uani 1 1 d . . .
O3 O 0.7588(3) 0.5258(3) 0.11536(12) 0.0827(11) Uani 1 1 d . . .
O4 O 0.6660(3) 0.6323(3) 0.14095(13) 0.0856(12) Uani 1 1 d . . .
C1 C 0.7621(4) 0.7812(4) 0.0599(2) 0.0770(17) Uani 1 1 d . . .
H1 H 0.7005 0.7980 0.0621 0.092 Uiso 1 1 calc R . .
C2 C 0.8281(6) 0.8488(4) 0.0634(2) 0.100(2) Uani 1 1 d . A .
H2 H 0.8092 0.9088 0.0691 0.120 Uiso 1 1 calc R . .
C3 C 0.9165(5) 0.8326(5) 0.05915(17) 0.097(2) Uani 1 1 d . . .
C4 C 0.9367(4) 0.7423(6) 0.0518(3) 0.117(3) Uani 1 1 d . A .
H4 H 0.9978 0.7252 0.0479 0.140 Uiso 1 1 calc R . .
C5 C 0.8703(4) 0.6760(5) 0.0499(2) 0.0881(19) Uani 1 1 d . . .
H5 H 0.8880 0.6151 0.0460 0.106 Uiso 1 1 calc R A .
C6 C 0.9664(7) 0.9224(8) 0.0651(3) 0.0560(19) Uani 0.532(6) 1 d PD A 1
C7 C 1.0557(7) 0.9236(8) 0.0481(4) 0.061(2) Uani 0.532(6) 1 d PD A 1
C7' C 1.0116(9) 0.9614(9) 0.0632(5) 0.061(2) Uani 0.468(6) 1 d P A 2
C6' C 1.0118(8) 0.8798(9) 0.0562(4) 0.0560(19) Uani 0.468(6) 1 d P A 2
C8 C 1.1036(5) 1.0138(5) 0.0564(3) 0.102(3) Uani 1 1 d . . .
C9 C 1.0923(5) 1.0947(6) 0.0790(3) 0.114(3) Uani 1 1 d . . .
H9 H 1.0369 1.1064 0.0938 0.137 Uiso 1 1 calc R . .
C10 C 1.1853(7) 1.0007(5) 0.0344(3) 0.123(3) Uani 1 1 d . . .
H10 H 1.1951 0.9460 0.0186 0.148 Uiso 1 1 calc R . .
C11 C 0.1616(5) 0.1604(5) 0.0805(2) 0.106(2) Uani 1 1 d . . .
H11 H 0.1520 0.2144 0.0968 0.128 Uiso 1 1 calc R . .
C12 C 0.2428(4) 0.1478(4) 0.0586(2) 0.0840(19) Uani 1 1 d . . .
C13 C 0.2544(5) 0.0664(5) 0.0350(3) 0.111(3) Uani 1 1 d . . .
H13 H 0.3090 0.0556 0.0194 0.134 Uiso 1 1 calc R . .
C14 C 0.3197(6) 0.2118(5) 0.0585(2) 0.124(3) Uani 1 1 d D . .
H14 H 0.3715 0.1837 0.0462 0.149 Uiso 1 1 calc R . .
C15 C 0.3355(8) 0.2818(7) 0.0683(3) 0.189(6) Uani 1 1 d D . .
H15 H 0.2855 0.3109 0.0819 0.227 Uiso 1 1 calc R . .
C16 C 0.4174(6) 0.3434(7) 0.0653(2) 0.115(3) Uani 1 1 d . . .
C17 C 0.3999(5) 0.4335(6) 0.0634(3) 0.111(3) Uani 1 1 d . . .
H17 H 0.3392 0.4537 0.0636 0.133 Uiso 1 1 calc R . .
C18 C 0.4693(4) 0.4963(4) 0.0613(2) 0.0779(17) Uani 1 1 d . . .
H18 H 0.4538 0.5583 0.0603 0.093 Uiso 1 1 calc R . .
C19 C 0.5761(5) 0.3856(4) 0.06227(19) 0.0773(17) Uani 1 1 d . . .
H19 H 0.6374 0.3674 0.0621 0.093 Uiso 1 1 calc R . .
C20 C 0.5080(6) 0.3171(5) 0.0645(2) 0.097(2) Uani 1 1 d . . .
H20 H 0.5240 0.2553 0.0654 0.116 Uiso 1 1 calc R . .
C21 C 0.7466(3) 0.5039(3) -0.02556(14) 0.0490(10) Uani 1 1 d . . .
C22 C 0.7982(3) 0.4784(3) -0.06866(15) 0.0531(13) Uani 1 1 d . . .
C23 C 0.7865(4) 0.5302(4) -0.10771(16) 0.0749(15) Uani 1 1 d . . .
H23 H 0.7416 0.5757 -0.1085 0.090 Uiso 1 1 calc R . .
C24 C 0.8412(5) 0.5151(5) -0.14599(18) 0.092(2) Uani 1 1 d . . .
H24 H 0.8337 0.5520 -0.1717 0.110 Uiso 1 1 calc R . .
C25 C 0.9059(4) 0.4467(4) -0.14643(17) 0.0769(17) Uani 1 1 d . . .
C26 C 0.9151(4) 0.3922(4) -0.10815(18) 0.0744(16) Uani 1 1 d . . .
H26 H 0.9572 0.3440 -0.1082 0.089 Uiso 1 1 calc R . .
C27 C 0.8616(4) 0.4086(4) -0.06913(16) 0.0665(15) Uani 1 1 d . . .
H27 H 0.8692 0.3718 -0.0433 0.080 Uiso 1 1 calc R . .
C28 C 1.0357(4) 0.5627(5) 0.31252(19) 0.087(2) Uani 1 1 d . . .
H28 H 1.0489 0.5210 0.2893 0.104 Uiso 1 1 calc R . .
C29 C 0.9707(4) 0.6177(4) 0.3034(2) 0.0780(16) Uani 1 1 d . . .
H29 H 0.9585 0.6642 0.3243 0.094 Uiso 1 1 calc R . .
C30 C 0.9130(4) 0.6133(4) 0.26189(17) 0.0714(16) Uani 1 1 d . . .
C31 C 0.8368(4) 0.6684(4) 0.25682(17) 0.0748(16) Uani 1 1 d . . .
H31 H 0.8241 0.7123 0.2791 0.090 Uiso 1 1 calc R . .
C32 C 0.7782(4) 0.6605(4) 0.21942(17) 0.0711(15) Uani 1 1 d . . .
H32 H 0.7270 0.6985 0.2172 0.085 Uiso 1 1 calc R . .
C33 C 0.7954(4) 0.5965(4) 0.18562(17) 0.0605(14) Uani 1 1 d . . .
C34 C 0.8739(4) 0.5430(4) 0.18947(19) 0.0781(17) Uani 1 1 d . . .
H34 H 0.8875 0.5006 0.1666 0.094 Uiso 1 1 calc R . .
C35 C 0.9317(4) 0.5512(4) 0.22618(18) 0.0817(18) Uani 1 1 d . . .
H35 H 0.9844 0.5151 0.2276 0.098 Uiso 1 1 calc R . .
C36 C 0.7338(4) 0.5839(5) 0.14477(19) 0.0673(15) Uani 1 1 d . . .
H6A H 1.057(5) 0.854(5) 0.043(2) 0.13(3) Uiso 1 1 d . . .
H7A H 0.945(3) 0.981(3) 0.0773(15) 0.063(15) Uiso 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'
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
O3 Cd1 N2 97.84(15) . .
O3 Cd1 N1 84.27(14) . .
N2 Cd1 N1 172.60(14) . .
O3 Cd1 O2 146.78(13) . .
N2 Cd1 O2 87.17(14) . .
N1 Cd1 O2 87.24(13) . .
O3 Cd1 O2 136.09(14) . 7
N2 Cd1 O2 93.76(12) . 7
N1 Cd1 O2 89.54(12) . 7
O2 Cd1 O2 75.69(10) . 7
O3 Cd1 O1 83.97(14) . .
N2 Cd1 O1 92.13(15) . .
N1 Cd1 O1 95.15(14) . .
O2 Cd1 O1 128.85(10) . .
O2 Cd1 O1 53.29(10) 7 .
O3 Cd1 O4 52.36(14) . .
N2 Cd1 O4 95.66(12) . .
N1 Cd1 O4 79.96(12) . .
O2 Cd1 O4 94.55(11) . .
O2 Cd1 O4 166.08(12) 7 .
O1 Cd1 O4 136.27(12) . .
O3 Cd1 C36 26.85(15) . .
N2 Cd1 C36 101.14(14) . .
N1 Cd1 C36 77.55(14) . .
O2 Cd1 C36 119.94(16) . .
O2 Cd1 C36 158.61(15) 7 .
O1 Cd1 C36 110.36(17) . .
O4 Cd1 C36 25.97(14) . .
C1 N1 C5 115.5(4) . .
C1 N1 Cd1 124.4(4) . .
C5 N1 Cd1 119.8(4) . .
C19 N2 C18 116.1(4) . .
C19 N2 Cd1 119.3(4) . .
C18 N2 Cd1 124.6(4) . .
C21 O1 Cd1 92.1(3) . .
C21 O2 Cd1 163.7(3) 7 .
C21 O2 Cd1 92.0(2) 7 7
Cd1 O2 Cd1 104.30(10) . 7
C36 O3 Cd1 98.9(3) . .
C36 O4 Cd1 82.4(4) . .
N1 C1 C2 122.9(6) . .
C3 C2 C1 123.2(7) . .
C2 C3 C4 113.5(5) . .
C2 C3 C6 107.8(8) . .
C4 C3 C6 138.7(8) . .
C2 C3 C6' 143.3(9) . .
C4 C3 C6' 103.1(9) . .
C6 C3 C6' 35.9(6) . .
C3 C4 C5 122.3(7) . .
N1 C5 C4 122.5(6) . .
C7 C6 C3 114.8(10) . .
C6 C7 C8 112.7(11) . .
C6' C7' C8 117.4(13) . .
C7' C6' C3 115.2(13) . .
C9 C8 C10 117.1(6) . .
C9 C8 C7 140.9(9) . .
C10 C8 C7 101.9(9) . .
C9 C8 C7' 105.0(9) . .
C10 C8 C7' 137.9(10) . .
C7 C8 C7' 36.2(6) . .
C8 C9 C11 121.5(8) . 1_665
C8 C10 C13 121.9(8) . 1_665
C12 C11 C9 121.7(8) . 1_445
C11 C12 C13 117.2(5) . .
C11 C12 C14 125.8(7) . .
C13 C12 C14 117.0(7) . .
C12 C13 C10 120.6(8) . 1_445
C15 C14 C12 139.9(12) . .
C14 C15 C16 136.0(13) . .
C17 C16 C20 117.1(6) . .
C17 C16 C15 116.0(10) . .
C20 C16 C15 126.9(10) . .
C16 C17 C18 121.2(8) . .
N2 C18 C17 123.6(7) . .
N2 C19 C20 123.3(7) . .
C16 C20 C19 118.7(7) . .
O1 C21 O2 122.1(4) . 7
O1 C21 C22 119.1(4) . .
O2 C21 C22 118.6(4) 7 .
C27 C22 C23 118.6(4) . .
C27 C22 C21 121.6(4) . .
C23 C22 C21 119.6(4) . .
C22 C23 C24 120.6(6) . .
C25 C24 C23 121.1(6) . .
C24 C25 C26 118.5(5) . .
C24 C25 C28 118.1(6) . 2_764
C26 C25 C28 123.3(6) . 2_764
C25 C26 C27 120.5(5) . .
C22 C27 C26 120.5(5) . .
C29 C28 C25 131.3(7) . 2_765
C28 C29 C30 124.8(6) . .
C31 C30 C35 116.8(5) . .
C31 C30 C29 121.5(5) . .
C35 C30 C29 121.7(6) . .
C30 C31 C32 122.0(6) . .
C33 C32 C31 120.4(5) . .
C32 C33 C34 118.1(5) . .
C32 C33 C36 122.8(5) . .
C34 C33 C36 119.1(5) . .
C35 C34 C33 121.4(6) . .
C34 C35 C30 121.2(6) . .
O4 C36 O3 124.1(5) . .
O4 C36 C33 119.0(6) . .
O3 C36 C33 116.8(5) . .
O4 C36 Cd1 71.6(3) . .
O3 C36 Cd1 54.2(3) . .
C33 C36 Cd1 160.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.262(4) .
Cd1 N2 2.278(3) .
Cd1 N1 2.319(3) .
Cd1 O2 2.382(3) .
Cd1 O2 2.435(3) 7
Cd1 O1 2.448(3) .
Cd1 O4 2.636(4) .
Cd1 C36 2.753(5) .
N1 C1 1.298(6) .
N1 C5 1.319(6) .
N2 C19 1.314(7) .
N2 C18 1.324(7) .
O1 C21 1.237(5) .
O2 C21 1.265(5) 7
O2 Cd1 2.435(3) 7
O3 C36 1.259(7) .
O4 C36 1.217(6) .
C1 C2 1.379(7) .
C2 C3 1.313(10) .
C3 C4 1.362(10) .
C3 C6 1.504(12) .
C3 C6' 1.548(13) .
C4 C5 1.366(8) .
C6 C7 1.390(13) .
C7 C8 1.505(12) .
C7' C6' 1.204(18) .
C7' C8 1.553(13) .
C8 C9 1.360(11) .
C8 C10 1.363(11) .
C9 C11 1.390(8) 1_665
C10 C13 1.387(8) 1_665
C11 C12 1.354(9) .
C11 C9 1.390(8) 1_445
C12 C13 1.380(9) .
C12 C14 1.455(7) .
C13 C10 1.387(8) 1_445
C14 C15 1.082(9) .
C15 C16 1.493(9) .
C16 C17 1.336(11) .
C16 C20 1.373(11) .
C17 C18 1.363(7) .
C19 C20 1.406(8) .
C21 O2 1.265(5) 7
C21 C22 1.511(6) .
C22 C27 1.373(6) .
C22 C23 1.377(7) .
C23 C24 1.389(7) .
C24 C25 1.370(8) .
C25 C26 1.377(7) .
C25 C28 1.475(7) 2_764
C26 C27 1.400(6) .
C28 C29 1.266(8) .
C28 C25 1.475(7) 2_765
C29 C30 1.474(7) .
C30 C31 1.375(7) .
C30 C35 1.406(7) .
C31 C32 1.390(7) .
C32 C33 1.379(7) .
C33 C34 1.386(7) .
C33 C36 1.502(7) .
C34 C35 1.367(7) .
