#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:35:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230688.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_7230688
loop_
_publ_author_name
'Gu, Yun-Feng'
'Liu, Xiao-Ting'
'Zhang, Ying'
'Zhang, Shu-Ming'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 Supramolecular recognition of benzene homologues in a 2D coordination
 polymer through variable inter-layer π--π interaction
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3313
_journal_paper_doi               10.1039/C8CE00505B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C41 H26 Cd2 N6 O11'
_chemical_formula_weight         1003.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-31 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0536(2)
_cell_length_b                   17.8754(2)
_cell_length_c                   15.69530(10)
_cell_measurement_reflns_used    16451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.75854
_cell_volume                     4393.27(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.170
_diffrn_reflns_theta_min         3.753
_exptl_absorpt_coefficient_mu    8.293
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             1992.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.225
_exptl_transmission_factor_min   0.202
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+8.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8152
_reflns_number_total             8700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00505b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7230687--7230689.cif.'
_cod_database_code               7230688
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   1.419
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C61 C 0.5416(3) 0.1462(4) 0.8192(3) 0.0651(15) Uani 1 1 d . .
H61 H 0.579323 0.161899 0.785614 0.078 Uiso 1 1 calc R U
C42 C 0.92302(18) -0.00315(15) 0.80342(17) 0.0186(5) Uani 1 1 d . .
C45 C 1.05584(17) 0.13328(15) 0.91572(17) 0.0166(5) Uani 1 1 d . .
C46 C 1.08895(17) 0.12031(14) 0.83474(17) 0.0154(5) Uani 1 1 d . .
C43 C 0.88825(17) 0.06948(15) 0.76046(16) 0.0154(5) Uani 1 1 d . .
N5 N 0.85573(15) -0.15456(13) 0.62172(15) 0.0187(5) Uani 1 1 d . .
C26 C 0.81327(17) -0.09350(15) 0.58552(17) 0.0184(5) Uani 1 1 d . .
H26 H 0.837204 -0.064365 0.548019 0.022 Uiso 1 1 calc R U
C28 C 0.6996(2) -0.11550(18) 0.6590(2) 0.0281(7) Uani 1 1 d . .
H28 H 0.647380 -0.102597 0.671332 0.034 Uiso 1 1 calc R U
O23 O 0.96762(12) 0.06499(11) 0.56061(12) 0.0202(4) Uani 1 1 d . .
Cd1 Cd 1.02369(2) 0.37330(2) 0.59270(2) 0.01648(6) Uani 1 1 d . .
Cd2 Cd 1.00448(2) 0.18252(2) 0.39200(2) 0.01427(6) Uani 1 1 d . .
O3 O 1.13085(13) 0.28328(11) 0.61288(12) 0.0215(4) Uani 1 1 d . .
O10 O 1.05376(12) 0.15744(11) 0.53513(11) 0.0188(4) Uani 1 1 d . .
N4 N 0.61901(15) 0.12895(13) 0.51223(16) 0.0207(5) Uani 1 1 d . .
O6 O 1.07310(13) 0.41573(11) 0.47537(12) 0.0215(4) Uani 1 1 d . .
O2 O 1.12532(14) 0.45915(13) 0.65967(15) 0.0327(5) Uani 1 1 d . .
N6 N 0.73316(14) 0.04269(13) 0.51953(15) 0.0182(5) Uani 1 1 d . .
C8 C 0.58326(17) 0.07932(16) 0.55633(18) 0.0191(5) Uani 1 1 d . .
C9 C 0.83324(18) 0.27368(15) 0.39645(17) 0.0187(5) Uani 1 1 d . .
H9 H 0.865055 0.310651 0.376590 0.022 Uiso 1 1 calc R U
N2 N 0.61696(14) 0.01392(13) 0.58616(15) 0.0194(5) Uani 1 1 d . .
C11 C 0.45502(18) 0.05232(17) 0.61863(19) 0.0233(6) Uani 1 1 d . .
H11 H 0.473911 0.003519 0.631032 0.028 Uiso 1 1 calc R U
C12 C 0.82099(17) 0.15157(16) 0.43954(17) 0.0174(5) Uani 1 1 d . .
H12 H 0.843918 0.103739 0.449193 0.021 Uiso 1 1 calc R U
N1 N 0.86586(14) 0.20406(13) 0.40890(14) 0.0170(4) Uani 1 1 d . .
C14 C 0.82111(18) -0.19522(16) 0.67715(19) 0.0220(6) Uani 1 1 d . .
H14 H 0.850657 -0.236939 0.703418 0.026 Uiso 1 1 calc R U
C15 C 0.50102(18) 0.10159(16) 0.57837(19) 0.0208(6) Uani 1 1 d . .
C16 C 0.74093(17) 0.16554(16) 0.45772(17) 0.0186(5) Uani 1 1 d . .
C17 C 0.70745(18) 0.23830(16) 0.44286(18) 0.0215(6) Uani 1 1 d . .
H17 H 0.654239 0.249642 0.453786 0.026 Uiso 1 1 calc R U
C18 C 0.7435(2) -0.17781(17) 0.6969(2) 0.0286(7) Uani 1 1 d . .
H18 H 0.721213 -0.207617 0.735110 0.034 Uiso 1 1 calc R U
C19 C 0.69238(17) -0.00179(15) 0.56597(17) 0.0178(5) Uani 1 1 d . .
C20 C 0.4699(2) 0.17394(18) 0.5614(2) 0.0291(7) Uani 1 1 d . .
H20 H 0.500207 0.206738 0.533537 0.035 Uiso 1 1 calc R U
C21 C 0.73495(18) -0.07218(15) 0.60197(18) 0.0192(5) Uani 1 1 d . .
C22 C 0.69549(17) 0.10840(16) 0.49727(17) 0.0186(5) Uani 1 1 d . .
C23 C 0.39891(18) 0.19879(17) 0.5830(2) 0.0244(6) Uani 1 1 d . .
H23 H 0.380516 0.247874 0.571832 0.029 Uiso 1 1 calc R U
C24 C 0.75392(18) 0.29240(16) 0.41212(19) 0.0220(6) Uani 1 1 d . .
H24 H 0.732700 0.340766 0.401946 0.026 Uiso 1 1 calc R U
N7 N 0.38027(19) 0.07720(19) 0.6401(2) 0.0406(7) Uani 1 1 d . .
C27 C 0.3553(2) 0.15043(19) 0.6212(2) 0.0312(7) Uani 1 1 d . .
H27 H 0.305431 0.166941 0.636025 0.037 Uiso 1 1 calc R U
O11 O 1.01621(12) 0.30781(10) 0.42431(12) 0.0183(4) Uani 1 1 d . .
O1 O 1.00346(13) 0.47403(11) 0.69828(13) 0.0212(4) Uani 1 1 d . .
O8 O 0.99415(12) 0.20496(11) 0.24355(12) 0.0182(4) Uani 1 1 d . .
O5 O 0.93556(12) 0.27959(11) 0.60249(12) 0.0197(4) Uani 1 1 d . .
O4 O 0.89994(13) 0.43487(11) 0.51495(14) 0.0270(5) Uani 1 1 d . .
C36 C 0.94762(16) 0.25971(14) 0.68129(17) 0.0146(5) Uani 1 1 d . .
C30 C 1.07379(17) 0.11320(14) 0.67892(17) 0.0156(5) Uani 1 1 d . .
C29 C 1.02541(17) 0.11131(15) 0.58430(16) 0.0160(5) Uani 1 1 d . .
C39 C 0.89888(17) 0.19210(14) 0.70030(16) 0.0144(5) Uani 1 1 d . .
C40 C 0.94004(17) 0.12681(14) 0.73773(16) 0.0136(5) Uani 1 1 d . .
C41 C 0.81060(17) 0.19888(15) 0.68171(17) 0.0177(5) Uani 1 1 d . .
H41 H 0.784748 0.241366 0.653417 0.021 Uiso 1 1 calc R U
C44 C 0.80004(17) 0.07829(15) 0.74498(17) 0.0170(5) Uani 1 1 d . .
H44 H 0.766881 0.040636 0.761541 0.020 Uiso 1 1 calc R U
C50 C 1.03526(17) 0.12002(14) 0.75049(16) 0.0143(5) Uani 1 1 d . .
C47 C 1.16208(18) 0.10544(15) 0.69213(18) 0.0189(5) Uani 1 1 d . .
H47 H 1.186933 0.102109 0.644049 0.023 Uiso 1 1 calc R U
C48 C 1.17668(18) 0.11027(16) 0.84672(18) 0.0192(5) Uani 1 1 d . .
H48 H 1.210765 0.108705 0.902899 0.023 Uiso 1 1 calc R U
C49 C 1.21342(17) 0.10260(16) 0.77515(18) 0.0202(5) Uani 1 1 d . .
H49 H 1.272027 0.095617 0.782955 0.024 Uiso 1 1 calc R U
C56 C 0.76084(18) 0.14231(15) 0.70529(17) 0.0186(5) Uani 1 1 d . .
H56 H 0.701782 0.147329 0.694551 0.022 Uiso 1 1 calc R U
C51 C 0.4856(3) 0.1978(3) 0.8424(3) 0.0531(11) Uani 1 1 d . .
C52 C 0.4298(3) 0.1722(3) 0.8927(3) 0.0559(12) Uani 1 1 d . .
H52 H 0.391792 0.205383 0.909554 0.067 Uiso 1 1 calc R U
C53 C 0.4305(3) 0.0999(4) 0.9171(4) 0.0724(16) Uani 1 1 d . .
H53 H 0.393283 0.083871 0.951121 0.087 Uiso 1 1 calc R U
C54 C 0.5426(4) 0.0740(4) 0.8442(4) 0.0799(19) Uani 1 1 d . .
H54 H 0.581698 0.040990 0.828968 0.096 Uiso 1 1 calc R U
C55 C 0.4858(4) 0.0491(4) 0.8922(5) 0.090(2) Uani 1 1 d . .
H55 H 0.484616 -0.001028 0.907663 0.108 Uiso 1 1 calc R U
C62 C 0.4848(3) 0.2764(3) 0.8118(4) 0.0730(15) Uani 1 1 d . .
H62A H 0.441579 0.282235 0.759255 0.109 Uiso 1 1 calc R U
H62B H 0.539581 0.288643 0.800400 0.109 Uiso 1 1 calc R U
H62C H 0.472882 0.309219 0.856069 0.109 Uiso 1 1 calc R U
O9 O 0.96387(13) 0.06277(10) 0.35238(12) 0.0208(4) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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'
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
C54 C61 C51 121.8(5) . .
O1 C42 O2 120.9(3) 2_746 2_746
O1 C42 C43 121.8(2) 2_746 .
O2 C42 C43 117.4(2) 2_746 .
O11 C45 O6 122.3(2) 4_566 4_566
O11 C45 C46 120.3(2) 4_566 .
O6 C45 C46 117.3(2) 4_566 .
C48 C46 C50 121.2(2) . .
C48 C46 C45 116.3(2) . .
C50 C46 C45 122.5(2) . .
C44 C43 C40 120.4(2) . .
C44 C43 C42 115.9(2) . .
C40 C43 C42 123.7(2) . .
C14 N5 C26 118.0(2) . .
C14 N5 Cd2 118.86(18) . 3_756
C26 N5 Cd2 122.56(18) . 3_756
N5 C26 C21 122.6(2) . .
C18 C28 C21 118.9(3) . .
O5 Cd1 O6 130.15(7) . .
O5 Cd1 O2 149.83(8) . .
O6 Cd1 O2 79.12(8) . .
O5 Cd1 O3 86.10(7) . .
O6 Cd1 O3 87.81(7) . .
O2 Cd1 O3 88.32(8) . .
O5 Cd1 O4 84.90(7) . .
O6 Cd1 O4 80.27(8) . .
O2 Cd1 O4 110.72(8) . .
O3 Cd1 O4 154.88(7) . .
O5 Cd1 O1 108.52(7) . .
O6 Cd1 O1 114.25(6) . .
O2 Cd1 O1 53.65(7) . .
O3 Cd1 O1 127.19(7) . .
O4 Cd1 O1 77.93(7) . .
O10 Cd2 O9 95.81(7) . .
O10 Cd2 O11 88.86(7) . .
O9 Cd2 O11 168.39(7) . .
O10 Cd2 N1 93.07(7) . .
O9 Cd2 N1 87.90(8) . .
O11 Cd2 N1 81.23(7) . .
O10 Cd2 O8 163.82(7) . .
O9 Cd2 O8 86.33(7) . .
O11 Cd2 O8 92.14(7) . .
N1 Cd2 O8 103.05(7) . .
O10 Cd2 N5 85.22(7) . 3_756
O9 Cd2 N5 89.82(8) . 3_756
O11 Cd2 N5 101.18(8) . 3_756
N1 Cd2 N5 177.00(8) . 3_756
O8 Cd2 N5 78.74(7) . 3_756
C29 O10 Cd2 129.44(17) . .
C8 N4 C22 114.9(2) . .
C45 O6 Cd1 107.89(16) 4_565 .
C42 O2 Cd1 96.85(17) 2_756 .
C22 N6 C19 114.7(2) . .
N2 C8 N4 125.5(2) . .
N2 C8 C15 117.7(2) . .
N4 C8 C15 116.6(2) . .
N1 C9 C24 122.6(3) . .
C8 N2 C19 114.7(2) . .
C15 C11 N7 118.8(3) . .
N1 C12 C16 122.7(3) . .
C12 N1 C9 118.6(2) . .
C12 N1 Cd2 121.95(18) . .
C9 N1 Cd2 119.10(18) . .
N5 C14 C18 123.0(3) . .
C11 C15 C20 118.2(3) . .
C11 C15 C8 121.6(3) . .
C20 C15 C8 120.2(3) . .
C12 C16 C17 117.8(3) . .
C12 C16 C22 121.7(2) . .
C17 C16 C22 120.4(2) . .
C24 C17 C16 119.5(3) . .
C28 C18 C14 118.9(3) . .
N2 C19 N6 125.1(2) . .
N2 C19 C21 116.7(2) . .
N6 C19 C21 118.1(2) . .
C23 C20 C15 123.5(3) . .
C26 C21 C28 118.6(3) . .
C26 C21 C19 121.4(2) . .
C28 C21 C19 119.8(3) . .
N6 C22 N4 124.9(3) . .
N6 C22 C16 119.0(2) . .
N4 C22 C16 116.0(2) . .
C27 C23 C20 117.4(3) . .
C17 C24 C9 118.9(3) . .
C27 N7 C11 118.4(3) . .
C23 C27 N7 123.6(3) . .
C45 O11 Cd2 144.62(18) 4_565 .
C42 O1 Cd1 87.71(16) 2_756 .
C36 O8 Cd2 139.41(17) 4_565 .
C36 O5 Cd1 108.56(16) . .
O8 C36 O5 123.8(2) 4_566 .
O8 C36 C39 119.6(2) 4_566 .
O5 C36 C39 116.5(2) . .
C47 C30 C50 120.2(2) . .
C47 C30 C29 115.3(2) . .
C50 C30 C29 124.4(2) . .
O23 C29 O10 126.3(2) . .
O23 C29 C30 119.8(2) . .
O10 C29 C30 113.7(2) . .
C41 C39 C40 121.7(2) . .
C41 C39 C36 116.1(2) . .
C40 C39 C36 122.2(2) . .
C39 C40 C43 117.3(2) . .
C39 C40 C50 119.6(2) . .
C43 C40 C50 123.1(2) . .
C56 C41 C39 120.1(2) . .
C56 C44 C43 121.0(2) . .
C30 C50 C46 117.7(2) . .
C30 C50 C40 121.1(2) . .
C46 C50 C40 121.2(2) . .
C49 C47 C30 121.3(2) . .
C49 C48 C46 120.2(2) . .
C48 C49 C47 119.3(3) . .
C44 C56 C41 119.4(3) . .
C52 C51 C61 117.6(5) . .
C52 C51 C62 122.2(5) . .
C61 C51 C62 120.2(5) . .
C53 C52 C51 120.6(5) . .
C52 C53 C55 121.0(6) . .
C61 C54 C55 120.0(6) . .
C54 C55 C53 119.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C61 C54 1.346(9) .
C61 C51 1.392(7) .
C42 O1 1.255(3) 2_746
C42 O2 1.261(3) 2_746
C42 C43 1.512(4) .
C45 O11 1.253(3) 4_566
C45 O6 1.268(3) 4_566
C45 C46 1.500(4) .
C46 C48 1.391(4) .
C46 C50 1.410(4) .
C43 C44 1.392(4) .
C43 C40 1.414(4) .
N5 C14 1.344(4) .
N5 C26 1.345(4) .
N5 Cd2 2.355(2) 3_756
C26 C21 1.391(4) .
C28 C18 1.380(4) .
C28 C21 1.396(4) .
O23 C29 1.238(3) .
Cd1 O5 2.2198(19) .
Cd1 O6 2.2890(19) .
Cd1 O2 2.316(2) .
Cd1 O3 2.326(2) .
Cd1 O4 2.362(2) .
Cd1 O1 2.5161(19) .
Cd2 O10 2.2562(18) .
Cd2 O9 2.2837(19) .
Cd2 O11 2.2949(18) .
Cd2 N1 2.331(2) .
Cd2 O8 2.3337(18) .
O10 C29 1.280(3) .
N4 C8 1.331(4) .
N4 C22 1.351(4) .
N6 C22 1.332(4) .
N6 C19 1.343(3) .
C8 N2 1.329(4) .
C8 C15 1.491(4) .
C9 N1 1.348(4) .
C9 C24 1.390(4) .
N2 C19 1.347(3) .
C11 C15 1.388(4) .
C11 N7 1.389(4) .
C12 N1 1.335(4) .
C12 C16 1.399(4) .
C14 C18 1.385(4) .
C15 C20 1.391(4) .
C16 C17 1.407(4) .
C16 C22 1.470(4) .
C17 C24 1.372(4) .
C19 C21 1.483(4) .
C20 C23 1.335(4) .
C23 C27 1.335(4) .
N7 C27 1.382(5) .
O8 C36 1.261(3) 4_565
O5 C36 1.260(3) .
C36 C39 1.505(3) .
C30 C47 1.394(4) .
C30 C50 1.402(4) .
C30 C29 1.517(3) .
C39 C41 1.388(4) .
C39 C40 1.405(4) .
C40 C50 1.502(4) .
C41 C56 1.389(4) .
C44 C56 1.386(4) .
C47 C49 1.381(4) .
C48 C49 1.386(4) .
C51 C52 1.395(7) .
C51 C62 1.484(7) .
C52 C53 1.348(7) .
C53 C55 1.385(9) .
C54 C55 1.380(10) .
