#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:52:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239666.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_7239666
loop_
_publ_author_name
'Shi, Yong-Sheng'
'Li, Yue-Hua'
'Cui, Guang-Hua'
'Dong, Gui-Ying'
_publ_section_title
;
 New two-dimensional Cd(ii) coordination networks bearing
 benzimidazolyl-based linkers as bifunctional chemosensors for the
 detection of acetylacetone and Fe3+
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              905
_journal_page_last               914
_journal_paper_doi               10.1039/C9CE01819K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         '0.5(C64 H64 Cd2 N8 O8), 0.7(C2 H6 O1)'
_chemical_formula_sum            'C33.4 H36.2 Cd N4 O4.7'
_chemical_formula_weight         681.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5531(15)
_cell_length_b                   14.3534(17)
_cell_length_c                   19.165(2)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.76
_cell_volume                     3108.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18630
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1401
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0170(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1372P)²+4.6344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             3150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01819k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7239666--7239667.cif.

 Adding full bibliography for 7239666--7239667.cif.
;
_cod_original_cell_volume        3108.3(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33.40 H36.20 Cd N4 O4.70'
_cod_database_code               7239666
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.50478(3) 0.250000 0.0390(3) Uani 1 2 d S T P A .
O1 O 0.700(4) 0.490(3) 0.280(2) 0.058(5) Uani 0.40(8) 1 d . U P A 1
O1A O 0.711(3) 0.518(3) 0.2837(15) 0.058(4) Uani 0.60(8) 1 d . U P A 2
O2 O 0.633(4) 0.363(4) 0.315(3) 0.067(4) Uani 0.32(9) 1 d . U P A 1
O2A O 0.6227(17) 0.390(2) 0.3145(11) 0.066(3) Uani 0.68(9) 1 d . U P A 2
N1 N 0.4708(3) 0.5748(2) 0.35129(18) 0.0434(8) Uani 1 1 d . . . . .
N2 N 0.3676(4) 0.6061(2) 0.4336(2) 0.0472(9) Uani 1 1 d . . . . .
C1 C 0.3638(4) 0.5824(3) 0.3660(2) 0.0433(9) Uani 1 1 d . . . . .
H1 H 0.293975 0.572183 0.332703 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5484(4) 0.5965(3) 0.4145(2) 0.0440(9) Uani 1 1 d . . . . .
C3 C 0.6719(5) 0.6001(3) 0.4321(3) 0.0539(11) Uani 1 1 d . . . . .
H3 H 0.716112 0.587867 0.397813 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7275(6) 0.6219(4) 0.5012(3) 0.0618(15) Uani 1 1 d . . . . .
C5 C 0.8605(6) 0.6249(4) 0.5207(4) 0.088(2) Uani 1 1 d . . . . .
H5A H 0.892032 0.614579 0.478826 0.132 Uiso 1 1 calc R U . . .
H5B H 0.888734 0.577225 0.555252 0.132 Uiso 1 1 calc R U . . .
H5C H 0.885753 0.684745 0.540613 0.132 Uiso 1 1 calc R U . . .
C6 C 0.7222(8) 0.6632(5) 0.6295(3) 0.099(3) Uani 1 1 d . . . . .
H6A H 0.764098 0.721039 0.629894 0.148 Uiso 1 1 calc R U . . .
H6B H 0.777078 0.614442 0.647615 0.148 Uiso 1 1 calc R U . . .
H6C H 0.664724 0.668765 0.658949 0.148 Uiso 1 1 calc R U . . .
C7 C 0.6598(7) 0.6402(4) 0.5536(3) 0.0666(17) Uani 1 1 d . . . . .
C8 C 0.5398(6) 0.6368(3) 0.5366(3) 0.0601(15) Uani 1 1 d . . . . .
H8 H 0.495534 0.648105 0.571042 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4842(5) 0.6160(3) 0.4664(2) 0.0479(11) Uani 1 1 d . . . . .
C10 C 0.2637(6) 0.6238(3) 0.4661(3) 0.0627(15) Uani 1 1 d . . . . .
H10A H 0.277435 0.596062 0.513298 0.075 Uiso 1 1 calc R U . . .
H10B H 0.194266 0.594573 0.437282 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2413(6) 0.7264(3) 0.4719(3) 0.0648(15) Uani 1 1 d . . . . .
H11 H 0.211579 0.758011 0.429583 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7151(5) 0.4299(5) 0.3115(3) 0.0626(15) Uani 1 1 d . . . . .
C13 C 0.8365(5) 0.3938(5) 0.3464(3) 0.0777(19) Uani 1 1 d . . . . .
H13A H 0.868345 0.432214 0.387582 0.093 Uiso 1 1 calc R U . . .
H13B H 0.828773 0.330817 0.363223 0.093 Uiso 1 1 calc R U . . .
C14 C 0.9621(5) 0.4758(4) 0.2732(3) 0.0571(12) Uani 1 1 d . . . . .
H14 H 0.936988 0.532188 0.288844 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9226(4) 0.3936(3) 0.2967(2) 0.0511(11) Uani 1 1 d . . . . .
C16 C 0.9626(5) 0.3106(3) 0.2739(3) 0.0593(13) Uani 1 1 d . . . . .
H16 H 0.939274 0.254449 0.290846 0.071 Uiso 1 1 calc R U . . .
O3 O -0.118(4) 0.692(2) 0.1973(19) 0.135(7) Uani 0.35 1 d D U P B -1
H3A H -0.156518 0.733089 0.211379 0.202 Uiso 0.35 1 calc R U P B -1
C17 C 0.108(6) 0.699(4) 0.285(3) 0.141(9) Uani 0.35 1 d D U P B -1
H17A H 0.151259 0.643624 0.278607 0.212 Uiso 0.35 1 calc R U P B -1
H17B H 0.076933 0.693878 0.327183 0.212 Uiso 0.35 1 calc R U P B -1
H17C H 0.159452 0.752039 0.288290 0.212 Uiso 0.35 1 calc R U P B -1
C18 C 0.004(3) 0.7113(19) 0.2194(17) 0.149(8) Uani 0.35 1 d D U P B -1
H18A H 0.006724 0.777797 0.210780 0.179 Uiso 0.35 1 calc R U P B -1
H18B H 0.036393 0.683083 0.181538 0.179 Uiso 0.35 1 calc R U P B -1
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
O1 Cd1 O1 169(2) 2_655 .
O1 Cd1 N1 86.2(11) 2_655 .
O1 Cd1 N1 98.6(12) . .
O1 Cd1 N1 98.6(12) 2_655 2_655
O1 Cd1 N1 86.2(11) . 2_655
N1 Cd1 N1 127.50(17) . 2_655
O1 Cd1 O2A 48.0(12) 2_655 2_655
O1 Cd1 O2A 122.5(13) . 2_655
N1 Cd1 O2A 125.4(5) . 2_655
N1 Cd1 O2A 92.4(6) 2_655 2_655
N1 Cd1 O2A 92.4(6) . .
N1 Cd1 O2A 125.4(5) 2_655 .
O2A Cd1 O2A 90.9(12) 2_655 .
N1 Cd1 O1A 93.3(8) . .
N1 Cd1 O1A 82.6(7) 2_655 .
O2A Cd1 O1A 131.9(11) 2_655 .
O2A Cd1 O1A 56.5(10) . .
O1 Cd1 O1A 10.2(10) 2_655 2_655
O1 Cd1 O1A 178.8(19) . 2_655
N1 Cd1 O1A 82.5(7) . 2_655
N1 Cd1 O1A 93.3(8) 2_655 2_655
O1 Cd1 C12 21.6(11) 2_655 2_655
O1 Cd1 C12 148.8(12) . 2_655
N1 Cd1 C12 104.96(15) . 2_655
N1 Cd1 C12 95.12(14) 2_655 2_655
O1 Cd1 C12 148.8(12) 2_655 .
O1 Cd1 C12 21.6(11) . .
N1 Cd1 C12 95.12(14) . .
N1 Cd1 C12 104.96(15) 2_655 .
O2A Cd1 C12 110.1(6) 2_655 .
O2A Cd1 C12 26.4(6) . .
O1A Cd1 C12 30.2(9) . .
O1A Cd1 C12 158.3(9) 2_655 .
C12 Cd1 C12 133.8(3) 2_655 .
C12 O1 Cd1 105(3) . .
C12 O1A Cd1 89.0(16) . .
C12 O2A Cd1 94.7(17) . .
C1 N1 C2 105.0(3) . .
C1 N1 Cd1 121.8(3) . .
C2 N1 Cd1 131.5(3) . .
C1 N2 C9 107.6(4) . .
C1 N2 C10 126.0(5) . .
C9 N2 C10 126.4(4) . .
N1 C1 N2 112.6(4) . .
N1 C1 H1 123.7 . .
N2 C1 H1 123.7 . .
N1 C2 C9 109.1(4) . .
N1 C2 C3 131.5(4) . .
C9 C2 C3 119.4(4) . .
C4 C3 C2 119.2(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C7 120.3(6) . .
C3 C4 C5 119.4(6) . .
C7 C4 C5 120.3(6) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C4 120.7(5) . .
C8 C7 C6 119.6(7) . .
C4 C7 C6 119.7(7) . .
C7 C8 C9 118.7(6) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
N2 C9 C2 105.8(4) . .
N2 C9 C8 132.4(6) . .
C2 C9 C8 121.7(6) . .
N2 C10 C11 111.4(4) . .
N2 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
N2 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C11 C11 C10 126.4(7) 7_566 .
C11 C11 H11 116.8 7_566 .
C10 C11 H11 116.8 . .
O1 C12 O2 125(4) . .
O2A C12 O1A 119.3(19) . .
O1 C12 C13 125(3) . .
O2A C12 C13 123.7(14) . .
O2 C12 C13 109(2) . .
O1A C12 C13 116.4(14) . .
O1 C12 Cd1 53(3) . .
O2A C12 Cd1 58.9(13) . .
O2 C12 Cd1 74(2) . .
O1A C12 Cd1 60.8(13) . .
C13 C12 Cd1 176.9(5) . .
C15 C13 C12 113.0(4) . .
C15 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C15 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C14 C14 C15 120.9(3) 2_755 .
C14 C14 H14 119.6 2_755 .
C15 C14 H14 119.6 . .
C14 C15 C16 118.7(5) . .
C14 C15 C13 120.8(5) . .
C16 C15 C13 120.5(5) . .
C15 C16 C16 120.4(3) . 2_755
C15 C16 H16 119.8 . .
C16 C16 H16 119.8 2_755 .
C18 O3 H3A 109.5 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C18 C17 141(4) . .
O3 C18 H18A 101.9 . .
C17 C18 H18A 101.9 . .
O3 C18 H18B 101.9 . .
C17 C18 H18B 101.9 . .
H18A C18 H18B 104.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.27(4) 2_655
Cd1 O1 2.27(4) .
Cd1 N1 2.273(3) .
Cd1 N1 2.273(3) 2_655
Cd1 O2A 2.35(3) 2_655
Cd1 O2A 2.35(3) .
Cd1 O1A 2.39(3) .
Cd1 O1A 2.39(3) 2_655
Cd1 C12 2.738(6) 2_655
Cd1 C12 2.738(6) .
O1 C12 1.04(4) .
O1A C12 1.38(4) .
O2 C12 1.36(5) .
O2A C12 1.22(2) .
N1 C1 1.328(6) .
N1 C2 1.384(6) .
N2 C1 1.332(5) .
N2 C9 1.370(8) .
N2 C10 1.485(6) .
C1 H1 0.9300 .
C2 C9 1.388(7) .
C2 C3 1.396(7) .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C4 C7 1.419(9) .
C4 C5 1.505(9) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.520(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.357(10) .
C8 C9 1.398(8) .
C8 H8 0.9300 .
C10 C11 1.504(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.252(11) 7_566
C11 H11 0.9300 .
C12 C13 1.514(7) .
C13 C15 1.514(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.371(12) 2_755
C14 C15 1.375(7) .
C14 H14 0.9300 .
C15 C16 1.381(7) .
C16 C16 1.385(12) 2_755
C16 H16 0.9300 .
O3 C18 1.418(19) .
O3 H3A 0.8200 .
C17 C18 1.55(2) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
