#------------------------------------------------------------------------------
#$Date: 2021-05-10 11:30:58 +0300 (Mon, 10 May 2021) $
#$Revision: 265069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562458.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_1562458
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Zhang, Jing-Bo'
'Jing, Chu-Yue'
'Zhang, Lei'
'Walton, Richard I.'
'Zhu, Peizhi'
'Ng, Seik Weng'
_publ_section_title
;
 Synthesis, structures and properties of a family of four two-dimensional
 coordination polymers constructed from 5-hydroxyisophthalate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              8
_journal_page_last               20
_journal_paper_doi               10.1016/j.jssc.2013.12.005
_journal_volume                  211
_journal_year                    2014
_chemical_formula_sum            'C18 H24 Cd N6 O7'
_chemical_formula_weight         548.83
_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                104.246(4)
_cell_angle_beta                 99.367(4)
_cell_angle_gamma                115.032(3)
_cell_formula_units_Z            2
_cell_length_a                   10.269(3)
_cell_length_b                   10.352(3)
_cell_length_c                   12.993(4)
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.053
_cell_measurement_theta_min      2.297
_cell_volume                     1155.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9463
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0494
_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)+(0.0659P)²+0.3949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                3610
_reflns_number_total             4810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-211-8.cif
_cod_data_source_block           zjb06
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' 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_cell_volume        1155.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562458
_diffrn_reflns_av__uneti/neti    0.0651
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
C1 C 0.2284(5) 0.3712(6) 0.6252(4) 0.0428(12) Uani 1 1 d . . .
C2 C 0.1364(5) 0.4514(5) 0.6411(4) 0.0390(11) Uani 1 1 d . . .
C3 C 0.2050(5) 0.6085(6) 0.6699(4) 0.0446(12) Uani 1 1 d . . .
H3 H 0.3080 0.6630 0.6804 0.054 Uiso 1 1 calc R . .
C4 C 0.1235(6) 0.6855(6) 0.6833(5) 0.0486(13) Uani 1 1 d . . .
C5 C -0.0297(5) 0.6028(5) 0.6680(4) 0.0425(12) Uani 1 1 d . . .
H5 H -0.0857 0.6535 0.6763 0.051 Uiso 1 1 calc R . .
C6 C -0.1006(5) 0.4469(5) 0.6406(4) 0.0360(11) Uani 1 1 d . . .
C7 C -0.0167(5) 0.3715(6) 0.6272(4) 0.0386(11) Uani 1 1 d . . .
H7 H -0.0638 0.2663 0.6086 0.046 Uiso 1 1 calc R . .
C8 C -0.2677(5) 0.3617(5) 0.6271(4) 0.0373(11) Uani 1 1 d . . .
C9 C 0.3688(8) 0.0755(7) 0.3388(5) 0.0669(18) Uani 1 1 d . . .
H9 H 0.3758 -0.0033 0.3569 0.080 Uiso 1 1 calc R . .
C10 C 0.3556(6) 0.2732(6) 0.3541(5) 0.0438(12) Uani 1 1 d . A .
H10 H 0.3523 0.3632 0.3815 0.053 Uiso 1 1 calc R . .
C11 C 0.3280(7) 0.2603(7) 0.1547(5) 0.0634(16) Uani 0.350(16) 1 d PD A 1
H11A H 0.3788 0.2296 0.1049 0.076 Uiso 0.350(16) 1 calc PR A 1
H11B H 0.3756 0.3706 0.1821 0.076 Uiso 0.350(16) 1 calc PR A 1
C12 C 0.1640(15) 0.194(2) 0.092(2) 0.083(6) Uani 0.350(16) 1 d PDU A 1
H12A H 0.1133 0.2169 0.1452 0.100 Uiso 0.350(16) 1 calc PR A 1
H12B H 0.1570 0.2445 0.0398 0.100 Uiso 0.350(16) 1 calc PR A 1
C13 C 0.080(4) 0.025(3) 0.030(3) 0.090(8) Uani 0.350(16) 1 d PDU . 1
H13A H 0.1286 -0.0011 -0.0239 0.108 Uiso 0.350(16) 1 calc PR A 1
H13B H 0.0820 -0.0286 0.0813 0.108 Uiso 0.350(16) 1 calc PR A 1
C14 C 0.5442(8) 0.2003(8) 0.8251(6) 0.074(2) Uani 1 1 d . . .
H14 H 0.5661 0.1300 0.7828 0.089 Uiso 1 1 calc R . .
C15 C 0.4652(8) 0.3493(8) 0.8744(5) 0.0701(19) Uani 1 1 d . . .
H15 H 0.4155 0.4059 0.8711 0.084 Uiso 1 1 calc R . .
C16 C 0.7009(11) 0.2453(11) 1.0137(7) 0.097(3) Uani 1 1 d . . .
H16A H 0.7048 0.1530 0.9795 0.116 Uiso 1 1 calc R . .
H16B H 0.6676 0.2375 1.0787 0.116 Uiso 1 1 calc R . .
C17 C 0.8537(13) 0.3781(17) 1.0489(10) 0.162(5) Uani 1 1 d . . .
H17A H 0.8500 0.4648 1.0953 0.194 Uiso 1 1 calc R . .
H17B H 0.9206 0.3582 1.0966 0.194 Uiso 1 1 calc R . .
C18 C 0.9225(11) 0.4238(18) 0.9719(10) 0.176(7) Uani 1 1 d . . .
H18A H 0.8555 0.4383 0.9197 0.211 Uiso 1 1 calc R . .
H18B H 0.9397 0.3440 0.9302 0.211 Uiso 1 1 calc R . .
C11B C 0.3280(7) 0.2603(7) 0.1547(5) 0.0634(16) Uani 0.650(16) 1 d PD A 2
H11C H 0.4247 0.3017 0.1406 0.076 Uiso 0.650(16) 1 calc PR A 2
H11D H 0.3038 0.3422 0.1755 0.076 Uiso 0.650(16) 1 calc PR A 2
C12B C 0.2101(13) 0.1387(14) 0.0489(8) 0.077(4) Uani 0.650(16) 1 d PDU A 2
H12C H 0.2088 0.1830 -0.0087 0.093 Uiso 0.650(16) 1 calc PR A 2
H12D H 0.2382 0.0603 0.0251 0.093 Uiso 0.650(16) 1 calc PR A 2
C13B C 0.056(2) 0.067(2) 0.0589(16) 0.087(5) Uani 0.650(16) 1 d PU . 2
H13C H 0.0234 0.1424 0.0775 0.105 Uiso 0.650(16) 1 calc PR A 2
H13D H 0.0560 0.0246 0.1178 0.105 Uiso 0.650(16) 1 calc PR A 2
Cd1 Cd 0.42043(4) 0.24835(4) 0.60142(3) 0.03834(14) Uani 1 1 d . . .
N1 N 0.4630(6) 0.2539(5) 0.7839(4) 0.0544(12) Uani 1 1 d . . .
N2 N 0.5424(8) 0.3577(7) 0.9680(5) 0.0835(19) Uani 1 1 d . . .
N3 N 0.5910(6) 0.2580(6) 0.9337(4) 0.0661(15) Uani 1 1 d . . .
N4 N 0.3742(5) 0.1942(5) 0.4144(4) 0.0446(10) Uani 1 1 d . . .
N5 N 0.3529(7) 0.0793(6) 0.2380(4) 0.0681(15) Uani 1 1 d . A .
N6 N 0.3422(5) 0.2073(5) 0.2485(4) 0.0469(10) Uani 1 1 d . . .
O1 O 0.2077(4) 0.8570(4) 0.7307(5) 0.095(2) Uani 1 1 d . . .
H1 H 0.1491 0.8878 0.7051 0.115 Uiso 1 1 d R . .
O2 O 0.1634(4) 0.2274(4) 0.5922(4) 0.0598(11) Uani 1 1 d . . .
O3 O 0.3666(4) 0.4498(4) 0.6447(4) 0.0613(11) Uani 1 1 d . . .
O4 O -0.3356(4) 0.2194(4) 0.5955(3) 0.0474(9) Uani 1 1 d . . .
O5 O -0.3324(4) 0.4395(4) 0.6485(3) 0.0538(10) Uani 1 1 d . . .
O1W O 0.3194(5) -0.0113(4) 0.5613(4) 0.0682(12) Uani 1 1 d . . .
H1WA H 0.3180 -0.0852 0.5186 0.102 Uiso 1 1 d R . .
H1WB H 0.3002 -0.0295 0.6166 0.102 Uiso 1 1 d R . .
O2W O 0.0143(5) 0.9552(5) 0.6434(5) 0.0865(15) Uani 1 1 d . . .
H2WA H -0.0424 0.8810 0.5869 0.130 Uiso 1 1 d R . .
H2WB H 0.0544 1.0410 0.6405 0.130 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
O3 C1 O2 122.2(4) . .
O3 C1 C2 118.3(5) . .
O2 C1 C2 119.4(4) . .
C7 C2 C3 118.8(4) . .
C7 C2 C1 121.4(4) . .
C3 C2 C1 119.8(4) . .
C4 C3 C2 121.3(4) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 118.7(5) . .
C3 C4 O1 118.7(4) . .
C5 C4 O1 121.9(4) . .
C6 C5 C4 121.2(4) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 119.2(4) . .
C5 C6 C8 119.3(4) . .
C7 C6 C8 121.5(4) . .
C2 C7 C6 120.7(4) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O4 C8 O5 122.6(4) . .
O4 C8 C6 120.1(4) . .
O5 C8 C6 117.3(4) . .
N5 C9 N4 114.9(5) . .
N5 C9 H9 122.6 . .
N4 C9 H9 122.6 . .
N4 C10 N6 110.9(5) . .
N4 C10 H10 124.5 . .
N6 C10 H10 124.5 . .
N6 C11 C12 110.0(11) . .
N6 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
N6 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C13 C12 C11 116(2) . .
C13 C12 H12A 108.3 . .
C11 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C11 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C13 C13 C12 110(3) 2 .
C13 C13 H13A 109.6 2 .
C12 C13 H13A 109.6 . .
C13 C13 H13B 109.6 2 .
C12 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
N1 C14 N3 111.1(6) . .
N1 C14 H14 124.5 . .
N3 C14 H14 124.5 . .
N2 C15 N1 114.9(6) . .
N2 C15 H15 122.6 . .
N1 C15 H15 122.6 . .
N3 C16 C17 111.7(7) . .
N3 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N3 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 121.3(11) . .
C18 C17 H17A 107.0 . .
C16 C17 H17A 107.0 . .
C18 C17 H17B 107.0 . .
C16 C17 H17B 107.0 . .
H17A C17 H17B 106.7 . .
C17 C18 C18 112.3(14) . 2_767
C17 C18 H18A 109.1 . .
C18 C18 H18A 109.1 2_767 .
C17 C18 H18B 109.1 . .
C18 C18 H18B 109.1 2_767 .
H18A C18 H18B 107.9 . .
C13B C12B H12C 108.7 . .
C13B C12B H12D 108.7 . .
H12C C12B H12D 107.6 . .
C12B C13B C13B 108.6(17) . 2
C12B C13B H13C 110.0 . .
C13B C13B H13C 110.0 2 .
C12B C13B H13D 110.0 . .
C13B C13B H13D 110.0 2 .
H13C C13B H13D 108.3 . .
N4 Cd1 O1W 86.17(15) . .
N4 Cd1 O5 95.26(15) . 1_655
O1W Cd1 O5 131.28(14) . 1_655
N4 Cd1 N1 168.16(15) . .
O1W Cd1 N1 82.61(16) . .
O5 Cd1 N1 89.35(17) 1_655 .
N4 Cd1 O3 99.05(15) . .
O1W Cd1 O3 143.55(14) . .
O5 Cd1 O3 84.44(12) 1_655 .
N1 Cd1 O3 92.23(16) . .
N4 Cd1 O2 92.01(15) . .
O1W Cd1 O2 90.63(14) . .
O5 Cd1 O2 137.79(12) 1_655 .
N1 Cd1 O2 91.86(16) . .
O3 Cd1 O2 53.35(12) . .
C14 N1 C15 102.5(5) . .
C14 N1 Cd1 123.1(4) . .
C15 N1 Cd1 130.2(4) . .
C15 N2 N3 102.2(5) . .
C14 N3 N2 109.3(5) . .
C14 N3 C16 129.5(6) . .
N2 N3 C16 120.5(6) . .
C10 N4 C9 102.5(5) . .
C10 N4 Cd1 129.6(4) . .
C9 N4 Cd1 127.8(4) . .
C9 N5 N6 102.8(5) . .
C10 N6 N5 108.9(4) . .
C10 N6 C11 129.2(5) . .
N5 N6 C11 121.8(5) . .
C4 O1 H1 107.3 . .
C1 O2 Cd1 87.4(3) . .
C1 O3 Cd1 97.0(3) . .
C8 O5 Cd1 100.6(3) . 1_455
Cd1 O1W H1WA 139.8 . .
Cd1 O1W H1WB 107.9 . .
H1WA O1W H1WB 109.4 . .
H2WA O2W H2WB 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.243(6) .
C1 O2 1.264(6) .
C1 C2 1.506(6) .
C2 C7 1.386(6) .
C2 C3 1.387(7) .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C4 C5 1.387(7) .
C4 O1 1.506(6) .
C5 C6 1.379(6) .
C5 H5 0.9300 .
C6 C7 1.390(6) .
C6 C8 1.516(6) .
C7 H7 0.9300 .
C8 O4 1.251(6) .
C8 O5 1.254(5) .
C9 N5 1.306(8) .
C9 N4 1.345(7) .
C9 H9 0.9300 .
C10 N4 1.311(6) .
C10 N6 1.328(7) .
C10 H10 0.9300 .
C11 N6 1.465(7) .
C11 C12 1.506(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.504(13) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C13 1.49(7) 2
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N1 1.297(7) .
C14 N3 1.304(8) .
C14 H14 0.9300 .
C15 N2 1.301(8) .
C15 N1 1.326(7) .
C15 H15 0.9300 .
C16 N3 1.477(9) .
C16 C17 1.481(14) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.380(14) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C18 1.58(2) 2_767
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C12B C13B 1.48(2) .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
C13B C13B 1.62(3) 2
C13B H13C 0.9700 .
C13B H13D 0.9700 .
Cd1 N4 2.274(4) .
Cd1 O1W 2.312(4) .
Cd1 O5 2.319(3) 1_655
Cd1 N1 2.321(5) .
Cd1 O3 2.339(4) .
Cd1 O2 2.535(3) .
N2 N3 1.340(7) .
N5 N6 1.351(6) .
O1 H1 0.8501 .
O5 Cd1 2.319(3) 1_455
O1W H1WA 0.8200 .
O1W H1WB 0.8200 .
O2W H2WA 0.8201 .
O2W H2WB 0.8199 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.82 1.86 2.660(5) 165.9 2_556
O1W H1WB O1 0.82 2.20 3.000(6) 163.9 1_545
