#------------------------------------------------------------------------------
#$Date: 2021-06-10 12:34:17 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563302.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_1563302
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            'C21 H13 Cd N4 O5'
_chemical_formula_weight         513.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9750(9)
_cell_length_b                   17.6523(17)
_cell_length_c                   12.6855(12)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5277
_cell_measurement_theta_min      2.8242
_cell_volume                     1981.3(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0318
_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)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2691
_reflns_number_total             3477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-280.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P2(1)/c
_cod_database_code               1563302
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.72233(3) 0.040950(15) 0.861080(19) 0.04102(10) Uani 1 1 d . . .
O1 O 0.6248(3) -0.05862(13) 0.94464(19) 0.0499(7) Uani 1 1 d . . .
O2 O 0.9347(3) -0.02650(14) 0.86728(17) 0.0496(7) Uani 1 1 d . . .
O3 O 0.4703(3) -0.08822(13) 1.05693(17) 0.0420(6) Uani 1 1 d . . .
O4 O 1.1230(3) -0.07440(15) 0.98317(19) 0.0567(7) Uani 1 1 d . . .
N1 N 0.5456(3) 0.02153(15) 0.7086(2) 0.0368(7) Uani 1 1 d . . .
N2 N 0.7107(3) 0.15031(16) 0.7621(2) 0.0388(7) Uani 1 1 d . . .
N3 N 0.2759(3) 0.16053(16) 0.3986(2) 0.0386(7) Uani 1 1 d . . .
N4 N 0.4120(3) 0.26683(16) 0.4412(2) 0.0387(7) Uani 1 1 d . . .
C1 C 0.4615(4) -0.0403(2) 0.6870(3) 0.0430(9) Uani 1 1 d . . .
H1A H 0.4836 -0.0825 0.7308 0.052 Uiso 1 1 calc R . .
C2 C 0.3422(4) -0.0450(2) 0.6020(3) 0.0448(9) Uani 1 1 d . . .
H2A H 0.2844 -0.0888 0.5903 0.054 Uiso 1 1 calc R . .
C3 C 0.3115(4) 0.01595(19) 0.5358(3) 0.0402(8) Uani 1 1 d . . .
H3A H 0.2326 0.0138 0.4782 0.048 Uiso 1 1 calc R . .
C4 C 0.3989(4) 0.08187(18) 0.5549(2) 0.0331(8) Uani 1 1 d . . .
C5 C 0.3783(3) 0.14891(18) 0.4915(2) 0.0342(8) Uani 1 1 d . . .
C6 C 0.4624(4) 0.21243(18) 0.5180(2) 0.0344(8) Uani 1 1 d . . .
C7 C 0.5787(4) 0.21782(18) 0.6099(2) 0.0358(8) Uani 1 1 d . . .
C8 C 0.6674(4) 0.2818(2) 0.6415(3) 0.0472(9) Uani 1 1 d . . .
H8A H 0.6541 0.3258 0.6007 0.057 Uiso 1 1 calc R . .
C9 C 0.7729(4) 0.2793(2) 0.7317(3) 0.0500(10) Uani 1 1 d . . .
H9A H 0.8318 0.3216 0.7538 0.060 Uiso 1 1 calc R . .
C10 C 0.7913(4) 0.2128(2) 0.7903(3) 0.0490(10) Uani 1 1 d . . .
H10A H 0.8633 0.2116 0.8522 0.059 Uiso 1 1 calc R . .
C11 C 0.5148(3) 0.08295(18) 0.6442(2) 0.0323(7) Uani 1 1 d . . .
C12 C 0.6041(3) 0.15121(18) 0.6726(2) 0.0327(8) Uani 1 1 d . . .
C13 C 0.2995(4) 0.2316(2) 0.3717(2) 0.0376(8) Uani 1 1 d . . .
C14 C 0.2138(4) 0.2699(2) 0.2777(3) 0.0406(9) Uani 1 1 d . . .
C15 C 0.1815(4) 0.3470(2) 0.2806(3) 0.0524(10) Uani 1 1 d . . .
H15A H 0.2161 0.3754 0.3415 0.063 Uiso 1 1 calc R . .
C16 C 0.0970(4) 0.3809(2) 0.1913(4) 0.0636(12) Uani 1 1 d . . .
H16A H 0.0749 0.4323 0.1926 0.076 Uiso 1 1 calc R . .
C17 C 0.0457(5) 0.3394(3) 0.1013(4) 0.0742(14) Uani 1 1 d . . .
H17A H -0.0105 0.3628 0.0419 0.089 Uiso 1 1 calc R . .
C18 C 0.0773(5) 0.2635(3) 0.0987(3) 0.0688(13) Uani 1 1 d . . .
H18A H 0.0420 0.2354 0.0377 0.083 Uiso 1 1 calc R . .
C19 C 0.1611(4) 0.2289(2) 0.1860(3) 0.0528(10) Uani 1 1 d . . .
H19A H 0.1825 0.1774 0.1835 0.063 Uiso 1 1 calc R . .
C20 C 0.5274(4) -0.04210(18) 1.0003(3) 0.0360(8) Uani 1 1 d . . .
C21 C 1.0164(4) -0.02915(19) 0.9576(3) 0.0405(9) Uani 1 1 d . . .
O1W O 0.9984(3) -0.07712(15) 0.66471(19) 0.0572(7) Uani 1 1 d . . .
H1WC H 0.9118 -0.0975 0.6481 0.069 Uiso 1 1 d R . .
H1WA H 1.0029 -0.0758 0.7321 0.069 Uiso 1 1 d R . .
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
O2 Cd1 O4 73.60(8) . 3_757
O2 Cd1 N2 115.29(9) . .
O4 Cd1 N2 102.72(10) 3_757 .
O2 Cd1 O1 87.99(9) . .
O4 Cd1 O1 91.25(10) 3_757 .
N2 Cd1 O1 155.32(9) . .
O2 Cd1 N1 114.30(9) . .
O4 Cd1 N1 171.94(9) 3_757 .
N2 Cd1 N1 72.85(9) . .
O1 Cd1 N1 90.66(9) . .
O2 Cd1 O3 150.58(8) . 3_657
O4 Cd1 O3 84.84(8) 3_757 3_657
N2 Cd1 O3 88.49(9) . 3_657
O1 Cd1 O3 72.43(8) . 3_657
N1 Cd1 O3 88.28(9) . 3_657
C20 O1 Cd1 116.1(2) . .
C21 O2 Cd1 114.6(2) . .
C20 O3 Cd1 115.6(2) . 3_657
C21 O4 Cd1 112.7(2) . 3_757
C1 N1 C11 118.7(3) . .
C1 N1 Cd1 125.5(2) . .
C11 N1 Cd1 115.3(2) . .
C10 N2 C12 119.3(3) . .
C10 N2 Cd1 125.1(2) . .
C12 N2 Cd1 115.4(2) . .
C13 N3 C5 104.3(3) . .
C13 N4 C6 104.8(3) . .
N1 C1 C2 123.1(3) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 118.8(3) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 119.9(3) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 C11 117.9(3) . .
C3 C4 C5 125.2(3) . .
C11 C4 C5 116.9(3) . .
C6 C5 N3 110.5(3) . .
C6 C5 C4 122.0(3) . .
N3 C5 C4 127.5(3) . .
C5 C6 N4 107.1(3) . .
C5 C6 C7 123.7(3) . .
N4 C6 C7 129.3(3) . .
C8 C7 C12 118.5(3) . .
C8 C7 C6 126.0(3) . .
C12 C7 C6 115.4(3) . .
C9 C8 C7 119.9(3) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 118.8(3) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
N2 C10 C9 123.1(3) . .
N2 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
N1 C11 C4 121.6(3) . .
N1 C11 C12 117.6(3) . .
C4 C11 C12 120.9(3) . .
N2 C12 C7 120.3(3) . .
N2 C12 C11 118.6(3) . .
C7 C12 C11 121.1(3) . .
N3 C13 N4 113.3(3) . .
N3 C13 C14 124.0(3) . .
N4 C13 C14 122.7(3) . .
C19 C14 C15 119.3(3) . .
C19 C14 C13 119.9(3) . .
C15 C14 C13 120.7(3) . .
C16 C15 C14 119.2(4) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
C17 C16 C15 120.8(4) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
C16 C17 C18 120.0(4) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C19 120.2(4) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C18 C19 C14 120.5(4) . .
C18 C19 H19A 119.7 . .
C14 C19 H19A 119.7 . .
O1 C20 O3 124.5(3) . .
O1 C20 C20 118.0(4) . 3_657
O3 C20 C20 117.5(4) . 3_657
O4 C21 O2 124.5(3) . .
O4 C21 C21 118.1(4) . 3_757
O2 C21 C21 117.3(4) . 3_757
H1WC O1W H1WA 98.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.238(2) .
Cd1 O4 2.294(2) 3_757
Cd1 N2 2.296(3) .
Cd1 O1 2.300(2) .
Cd1 N1 2.312(3) .
Cd1 O3 2.317(2) 3_657
O1 C20 1.247(4) .
O2 C21 1.254(4) .
O3 C20 1.251(4) .
O3 Cd1 2.317(2) 3_657
O4 C21 1.247(4) .
O4 Cd1 2.294(2) 3_757
N1 C1 1.330(4) .
N1 C11 1.358(4) .
N2 C10 1.335(4) .
N2 C12 1.356(4) .
N3 C13 1.327(4) .
N3 C5 1.382(4) .
N4 C13 1.372(4) .
N4 C6 1.389(4) .
C1 C2 1.389(5) .
C1 H1A 0.9300 .
C2 C3 1.363(4) .
C2 H2A 0.9300 .
C3 C4 1.402(4) .
C3 H3A 0.9300 .
C4 C11 1.404(4) .
C4 C5 1.426(4) .
C5 C6 1.362(4) .
C6 C7 1.431(4) .
C7 C8 1.401(4) .
C7 C12 1.417(4) .
C8 C9 1.359(4) .
C8 H8A 0.9300 .
C9 C10 1.385(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.459(4) .
C13 C14 1.471(4) .
C14 C19 1.385(5) .
C14 C15 1.392(5) .
C15 C16 1.389(5) .
C15 H15A 0.9300 .
C16 C17 1.368(6) .
C16 H16A 0.9300 .
C17 C18 1.371(6) .
C17 H17A 0.9300 .
C18 C19 1.374(5) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C20 1.565(6) 3_657
C21 C21 1.551(6) 3_757
O1W H1WC 0.8500 .
O1W H1WA 0.8500 .
