#------------------------------------------------------------------------------
#$Date: 2021-06-10 12:34:17 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563303.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_1563303
loop_
_publ_author_name
'Wang, Xiuli'
'Zhang, Jinxia'
'Liu, Guocheng'
'Lin, Hongyan'
_publ_section_title
;
 A series of Cd(II) complexes with π--π stacking and hydrogen bonding
 interactions: Structural diversities by varying the ligands
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              280
_journal_page_last               288
_journal_paper_doi               10.1016/j.jssc.2010.11.016
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C27 H26 Cd N4 O9'
_chemical_formula_weight         662.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                93.820(2)
_cell_angle_beta                 102.414(2)
_cell_angle_gamma                104.722(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4948(15)
_cell_length_b                   10.7833(17)
_cell_length_c                   13.591(2)
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1202
_cell_measurement_theta_min      2.2848
_cell_volume                     1303.5(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11306
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0480
_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)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3223
_reflns_number_total             5140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-280.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563303
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.57339(4) 0.65739(4) 0.18025(3) 0.04105(15) Uani 1 1 d . . .
O1 O 0.8110(5) 0.7075(5) 0.1172(4) 0.0858(15) Uani 1 1 d . . .
O1W O 0.7751(8) 1.0857(6) 0.1587(5) 0.165(3) Uani 1 1 d . . .
H1WA H 0.6938 1.1063 0.1564 0.198 Uiso 1 1 d R . .
H1WB H 0.8122 1.1520 0.2031 0.198 Uiso 1 1 d R . .
O2 O 0.6777(4) 0.5072(4) 0.1073(3) 0.0641(12) Uani 1 1 d . . .
O2W O 0.9757(11) 0.9546(7) 0.0930(7) 0.259(5) Uani 1 1 d . . .
H2WA H 0.9073 0.9864 0.1059 0.311 Uiso 1 1 d R . .
H2WB H 1.0560 0.9352 0.1184 0.311 Uiso 1 1 d R . .
O3 O 0.7078(3) 0.8694(3) 0.2660(3) 0.0420(9) Uani 1 1 d . . .
O3W O 0.268(2) 0.932(2) 0.0281(14) 0.531(12) Uani 1 1 d U . .
H3WA H 0.3135 0.8749 0.0420 0.637 Uiso 1 1 d R . .
O4 O 0.7441(3) 0.7028(3) 0.3454(2) 0.0392(8) Uani 1 1 d . . .
O4W O 0.499(3) 0.906(2) -0.0631(15) 0.550(13) Uani 1 1 d U . .
H4WA H 0.5879 0.9317 -0.0705 0.660 Uiso 1 1 d R . .
O5 O 0.4741(5) 0.7074(5) 0.0284(3) 0.0873(14) Uani 1 1 d . . .
H5B H 0.5112 0.7888 0.0418 0.105 Uiso 1 1 d R . .
H5A H 0.4319 0.6551 -0.0257 0.105 Uiso 1 1 d R . .
N1 N 0.4026(4) 0.4725(4) 0.2074(3) 0.0406(11) Uani 1 1 d . . .
N2 N 0.3711(4) 0.7146(4) 0.2351(3) 0.0455(11) Uani 1 1 d . . .
N3 N -0.0642(4) 0.3184(4) 0.3199(3) 0.0428(11) Uani 1 1 d . . .
N4 N -0.0866(4) 0.5171(4) 0.3505(3) 0.0381(10) Uani 1 1 d . . .
H4A H -0.1132 0.5925 0.3703 0.046 Uiso 1 1 d R . .
C1 C 0.4160(6) 0.3528(6) 0.1928(4) 0.0525(15) Uani 1 1 d . . .
H1A H 0.5004 0.3424 0.1727 0.063 Uiso 1 1 calc R . .
C2 C 0.3132(6) 0.2444(5) 0.2057(5) 0.0613(17) Uani 1 1 d . . .
H2A H 0.3256 0.1628 0.1918 0.074 Uiso 1 1 calc R . .
C3 C 0.1922(6) 0.2584(5) 0.2394(4) 0.0548(16) Uani 1 1 d . . .
H3A H 0.1223 0.1860 0.2503 0.066 Uiso 1 1 calc R . .
C4 C 0.1731(5) 0.3808(5) 0.2577(4) 0.0371(12) Uani 1 1 d . . .
C5 C 0.0503(5) 0.4054(5) 0.2945(4) 0.0360(12) Uani 1 1 d . . .
C6 C 0.0399(5) 0.5294(5) 0.3118(4) 0.0354(12) Uani 1 1 d . . .
C7 C 0.1437(5) 0.6407(5) 0.2918(4) 0.0372(12) Uani 1 1 d . . .
C8 C 0.1362(6) 0.7687(5) 0.3050(4) 0.0554(16) Uani 1 1 d . . .
H8A H 0.0591 0.7877 0.3299 0.067 Uiso 1 1 calc R . .
C9 C 0.2415(6) 0.8643(6) 0.2813(5) 0.073(2) Uani 1 1 d . . .
H9A H 0.2358 0.9492 0.2876 0.088 Uiso 1 1 calc R . .
C10 C 0.3588(6) 0.8341(6) 0.2474(5) 0.0623(17) Uani 1 1 d . . .
H10A H 0.4319 0.9009 0.2328 0.075 Uiso 1 1 calc R . .
C11 C 0.2798(5) 0.4869(5) 0.2404(3) 0.0333(12) Uani 1 1 d . . .
C12 C 0.2653(5) 0.6168(5) 0.2559(3) 0.0348(12) Uani 1 1 d . . .
C13 C -0.1437(5) 0.3894(5) 0.3531(4) 0.0387(13) Uani 1 1 d . . .
C14 C -0.2728(5) 0.3339(5) 0.3954(4) 0.0396(13) Uani 1 1 d . . .
C15 C -0.3285(6) 0.2019(6) 0.3858(4) 0.0612(17) Uani 1 1 d . . .
H15A H -0.2876 0.1499 0.3496 0.073 Uiso 1 1 calc R . .
C16 C -0.4445(6) 0.1447(6) 0.4289(5) 0.0660(18) Uani 1 1 d . . .
H16A H -0.4812 0.0551 0.4214 0.079 Uiso 1 1 calc R . .
C17 C -0.5047(6) 0.2208(7) 0.4826(5) 0.0659(18) Uani 1 1 d . . .
H17A H -0.5834 0.1831 0.5111 0.079 Uiso 1 1 calc R . .
C18 C -0.4494(6) 0.3512(6) 0.4943(5) 0.0629(17) Uani 1 1 d . . .
H18A H -0.4887 0.4024 0.5325 0.075 Uiso 1 1 calc R . .
C19 C -0.3343(6) 0.4097(5) 0.4497(4) 0.0519(15) Uani 1 1 d . . .
H19A H -0.2992 0.4993 0.4565 0.062 Uiso 1 1 calc R . .
C20 C 0.9019(6) 0.4180(7) 0.0413(4) 0.0574(16) Uani 1 1 d . . .
H20A H 0.8348 0.3607 0.0691 0.086 Uiso 1 1 calc R . .
C21 C 0.8989(5) 0.5436(6) 0.0445(4) 0.0456(14) Uani 1 1 d . . .
C22 C 0.9974(6) 0.6275(6) 0.0022(4) 0.0566(16) Uani 1 1 d . . .
H22A H 0.9970 0.7137 0.0027 0.085 Uiso 1 1 calc R . .
C23 C 0.9320(5) 0.8775(5) 0.5181(4) 0.0410(13) Uani 1 1 d . . .
H23A H 0.8866 0.7951 0.5310 0.061 Uiso 1 1 calc R . .
C24 C 0.8914(5) 0.9143(5) 0.4229(4) 0.0317(11) Uani 1 1 d . . .
C25 C 0.9601(5) 1.0367(5) 0.4061(4) 0.0406(13) Uani 1 1 d . . .
H25A H 0.9334 1.0624 0.3423 0.061 Uiso 1 1 calc R . .
C26 C 0.7900(6) 0.5903(7) 0.0925(4) 0.0587(18) Uani 1 1 d . . .
C27 C 0.7725(5) 0.8227(5) 0.3388(4) 0.0336(12) 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
O5 Cd1 N1 106.64(15) . .
O5 Cd1 O2 92.50(14) . .
N1 Cd1 O2 84.03(13) . .
O5 Cd1 O3 99.96(15) . .
N1 Cd1 O3 138.76(12) . .
O2 Cd1 O3 126.11(12) . .
O5 Cd1 N2 86.04(15) . .
N1 Cd1 N2 69.83(14) . .
O2 Cd1 N2 152.10(14) . .
O3 Cd1 N2 81.42(12) . .
O5 Cd1 O4 154.00(14) . .
N1 Cd1 O4 98.31(12) . .
O2 Cd1 O4 97.33(12) . .
O3 Cd1 O4 55.07(11) . .
N2 Cd1 O4 95.98(12) . .
O5 Cd1 O1 83.03(15) . .
N1 Cd1 O1 136.64(15) . .
O2 Cd1 O1 52.95(14) . .
O3 Cd1 O1 76.72(13) . .
N2 Cd1 O1 153.41(16) . .
O4 Cd1 O1 83.84(13) . .
O5 Cd1 C27 126.86(17) . .
N1 Cd1 C27 121.13(14) . .
O2 Cd1 C27 113.07(13) . .
O3 Cd1 C27 27.41(12) . .
N2 Cd1 C27 89.48(13) . .
O4 Cd1 C27 27.69(12) . .
O1 Cd1 C27 78.02(13) . .
O5 Cd1 C26 87.33(16) . .
N1 Cd1 C26 110.62(18) . .
O2 Cd1 C26 26.72(16) . .
O3 Cd1 C26 101.41(16) . .
N2 Cd1 C26 173.16(16) . .
O4 Cd1 C26 90.72(13) . .
O1 Cd1 C26 26.23(15) . .
C27 Cd1 C26 95.85(15) . .
O5 Cd1 H5B 19.8 . .
N1 Cd1 H5B 123.1 . .
O2 Cd1 H5B 104.2 . .
O3 Cd1 H5B 80.2 . .
N2 Cd1 H5B 83.1 . .
O4 Cd1 H5B 134.6 . .
O1 Cd1 H5B 78.4 . .
C27 Cd1 H5B 107.1 . .
C26 Cd1 H5B 91.2 . .
C26 O1 Cd1 89.5(3) . .
H1WA O1W H1WB 83.4 . .
C26 O2 Cd1 96.2(4) . .
H2WA O2W H2WB 145.1 . .
C27 O3 Cd1 91.1(3) . .
C27 O4 Cd1 90.3(3) . .
Cd1 O5 H5B 97.1 . .
Cd1 O5 H5A 126.6 . .
H5B O5 H5A 134.8 . .
C1 N1 C11 117.5(4) . .
C1 N1 Cd1 124.2(3) . .
C11 N1 Cd1 118.3(3) . .
C10 N2 C12 119.0(4) . .
C10 N2 Cd1 124.5(3) . .
C12 N2 Cd1 116.5(3) . .
C13 N3 C5 104.8(4) . .
C13 N4 C6 106.5(4) . .
C13 N4 H4A 134.2 . .
C6 N4 H4A 119.3 . .
N1 C1 C2 124.0(5) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C3 C2 C1 118.7(5) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 120.1(5) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 C11 118.4(4) . .
C3 C4 C5 124.1(4) . .
C11 C4 C5 117.5(4) . .
N3 C5 C6 111.0(4) . .
N3 C5 C4 128.2(4) . .
C6 C5 C4 120.8(4) . .
C5 C6 N4 105.0(4) . .
C5 C6 C7 123.6(4) . .
N4 C6 C7 131.3(4) . .
C8 C7 C12 118.1(4) . .
C8 C7 C6 126.1(4) . .
C12 C7 C6 115.7(4) . .
C9 C8 C7 119.6(5) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C8 C9 C10 119.2(5) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
N2 C10 C9 123.1(5) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
N1 C11 C4 121.4(4) . .
N1 C11 C12 117.3(4) . .
C4 C11 C12 121.3(4) . .
N2 C12 C7 121.0(4) . .
N2 C12 C11 118.0(4) . .
C7 C12 C11 121.0(4) . .
N3 C13 N4 112.7(4) . .
N3 C13 C14 122.6(5) . .
N4 C13 C14 124.5(4) . .
C15 C14 C19 118.6(4) . .
C15 C14 C13 119.0(4) . .
C19 C14 C13 122.2(5) . .
C14 C15 C16 121.3(5) . .
C14 C15 H15A 119.3 . .
C16 C15 H15A 119.3 . .
C17 C16 C15 119.5(6) . .
C17 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
C18 C17 C16 119.9(5) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
C17 C18 C19 120.9(5) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C14 C19 C18 119.6(5) . .
C14 C19 H19A 120.2 . .
C18 C19 H19A 120.2 . .
C21 C20 C22 122.1(5) . 2_765
C21 C20 H20A 119.0 . .
C22 C20 H20A 119.0 2_765 .
C20 C21 C22 118.6(5) . .
C20 C21 C26 121.0(5) . .
C22 C21 C26 120.4(6) . .
C21 C22 C20 119.3(5) . 2_765
C21 C22 H22A 120.3 . .
C20 C22 H22A 120.3 2_765 .
C25 C23 C24 119.9(5) 2_776 .
C25 C23 H23A 120.0 2_776 .
C24 C23 H23A 120.0 . .
C25 C24 C23 118.8(4) . .
C25 C24 C27 120.2(5) . .
C23 C24 C27 121.0(5) . .
C24 C25 C23 121.3(5) . 2_776
C24 C25 H25A 119.3 . .
C23 C25 H25A 119.3 2_776 .
O1 C26 O2 121.3(5) . .
O1 C26 C21 120.2(6) . .
O2 C26 C21 118.5(6) . .
O1 C26 Cd1 64.2(3) . .
O2 C26 Cd1 57.0(3) . .
C21 C26 Cd1 175.6(5) . .
O3 C27 O4 123.4(5) . .
O3 C27 C24 118.4(5) . .
O4 C27 C24 118.2(5) . .
O3 C27 Cd1 61.5(2) . .
O4 C27 Cd1 62.0(2) . .
C24 C27 Cd1 176.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.238(4) .
Cd1 N1 2.335(4) .
Cd1 O2 2.368(4) .
Cd1 O3 2.394(3) .
Cd1 N2 2.405(4) .
Cd1 O4 2.406(3) .
Cd1 O1 2.527(4) .
Cd1 C27 2.724(5) .
Cd1 C26 2.806(5) .
Cd1 H5B 2.4906 .
O1 C26 1.240(7) .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2 C26 1.269(7) .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3 C27 1.254(5) .
O3W H3WA 0.8500 .
O4 C27 1.266(5) .
O4W H4WA 0.8500 .
O5 H5B 0.8500 .
O5 H5A 0.8501 .
N1 C1 1.335(6) .
N1 C11 1.376(5) .
N2 C10 1.326(6) .
N2 C12 1.350(5) .
N3 C13 1.324(5) .
N3 C5 1.367(5) .
N4 C13 1.351(6) .
N4 C6 1.391(5) .
N4 H4A 0.9504 .
C1 C2 1.368(7) .
C1 H1A 0.9300 .
C2 C3 1.363(6) .
C2 H2A 0.9300 .
C3 C4 1.390(6) .
C3 H3A 0.9300 .
C4 C11 1.393(6) .
C4 C5 1.439(6) .
C5 C6 1.374(6) .
C6 C7 1.429(6) .
C7 C8 1.402(7) .
C7 C12 1.420(6) .
C8 C9 1.351(7) .
C8 H8A 0.9300 .
C9 C10 1.394(7) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.448(6) .
C13 C14 1.472(6) .
C14 C15 1.373(7) .
C14 C19 1.378(6) .
C15 C16 1.385(7) .
C15 H15A 0.9300 .
C16 C17 1.367(7) .
C16 H16A 0.9300 .
C17 C18 1.356(8) .
C17 H17A 0.9300 .
C18 C19 1.395(7) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.360(8) .
C20 C22 1.396(7) 2_765
C20 H20A 0.9300 .
C21 C22 1.376(7) .
C21 C26 1.503(7) .
C22 C20 1.396(7) 2_765
C22 H22A 0.9300 .
C23 C25 1.380(6) 2_776
C23 C24 1.383(6) .
C23 H23A 0.9300 .
C24 C25 1.374(6) .
C24 C27 1.511(6) .
C25 C23 1.380(6) 2_776
C25 H25A 0.9300 .
