#------------------------------------------------------------------------------
#$Date: 2021-12-03 11:34:20 +0200 (Fri, 03 Dec 2021) $
#$Revision: 270999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565489.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_1565489
loop_
_publ_author_name
'Huo, Jianqiang'
'Li, Haiqiang'
'Yu, Donghui'
'Arulsamy, Navamoney'
_publ_section_title
;
 Three new metal complexes with imidazole-containing tripodal ligands as
 fluorophores for nitroaromatics- and ion-selective sensing
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119310
_journal_paper_doi               10.1016/j.ica.2019.119310
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         '2(C29 H23 Cd N8 O5), O'
_chemical_formula_sum            'C29 H23 Cd N8 O5.5'
_chemical_formula_weight         683.95
_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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.272(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7553(7)
_cell_length_b                   15.0150(4)
_cell_length_c                   18.8647(6)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7390
_cell_measurement_theta_min      3.6240
_cell_volume                     5817.8(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.847
_diffrn_reflns_theta_min         3.358
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0477
_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)+(0.0551P)²+5.4674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4722
_reflns_number_total             6540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound1.cif
_cod_data_source_block           lihq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29 H23 Cd N8 O5.50'
_cod_database_code               1565489
_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.
;
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 0.68464(2) 1.01771(2) 0.16518(2) 0.03734(12) Uani 1 1 d . . . . .
O1 O 0.61337(19) 0.9858(3) 0.0623(2) 0.0740(11) Uani 1 1 d . . . . .
O2 O 0.56696(17) 1.0508(3) 0.14522(19) 0.0737(11) Uani 1 1 d . . . . .
O3 O 0.7719(2) 0.9457(3) 0.0997(2) 0.0788(11) Uani 1 1 d . . . . .
O4 O 0.80133(17) 1.0041(2) 0.2018(2) 0.0581(9) Uani 1 1 d . . . . .
N3 N 0.67513(16) 0.8769(2) 0.2092(2) 0.0465(9) Uani 1 1 d . . . . .
N8 N 0.81533(19) 0.9572(3) 0.1515(2) 0.0503(9) Uani 1 1 d . . . . .
O5 O 0.87039(18) 0.9252(3) 0.1550(2) 0.0831(12) Uani 1 1 d . . . . .
N1 N 0.44802(18) 0.6316(2) 0.43533(18) 0.0448(8) Uani 1 1 d . . . . .
C1 C 0.4916(2) 0.6658(3) 0.3921(2) 0.0406(9) Uani 1 1 d . . . . .
C2 C 0.5352(2) 0.6123(3) 0.3621(2) 0.0408(9) Uani 1 1 d . . . . .
H2A H 0.535248 0.551180 0.370200 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5780(2) 0.6475(3) 0.3208(2) 0.0402(9) Uani 1 1 d . . . . .
H3A H 0.605851 0.610005 0.300322 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5802(2) 0.7386(3) 0.3094(2) 0.0381(9) Uani 1 1 d . . . . .
C5 C 0.5376(2) 0.7934(3) 0.3396(3) 0.0554(12) Uani 1 1 d . . . . .
H5A H 0.538755 0.854654 0.332468 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4941(2) 0.7580(3) 0.3798(3) 0.0532(12) Uani 1 1 d . . . . .
H6A H 0.465721 0.795632 0.399400 0.064 Uiso 1 1 calc R U . . .
N2 N 0.62540(16) 0.7754(2) 0.26715(18) 0.0400(8) Uani 1 1 d . . . . .
C7 C 0.6275(2) 0.8607(3) 0.2454(3) 0.0538(12) Uani 1 1 d . . . . .
H7A H 0.597889 0.903817 0.255279 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7062(2) 0.7970(3) 0.2065(2) 0.0488(11) Uani 1 1 d . . . . .
H8A H 0.742643 0.787632 0.183995 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6770(2) 0.7344(3) 0.2408(2) 0.0524(11) Uani 1 1 d . . . . .
H9A H 0.688929 0.674802 0.246030 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4212(2) 0.6916(3) 0.4834(2) 0.0398(9) Uani 1 1 d . . . . .
C11 C 0.4580(2) 0.7172(3) 0.5470(2) 0.0512(11) Uani 1 1 d . . . . .
H11A H 0.499941 0.694994 0.559631 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4322(2) 0.7761(3) 0.5918(2) 0.0507(11) Uani 1 1 d . . . . .
H12A H 0.456939 0.793810 0.634530 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3705(2) 0.8084(3) 0.5736(2) 0.0384(9) Uani 1 1 d . . . . .
C14 C 0.3341(3) 0.7830(3) 0.5095(3) 0.0590(13) Uani 1 1 d . . . . .
H14A H 0.292272 0.805229 0.496427 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3603(2) 0.7246(3) 0.4653(3) 0.0572(13) Uani 1 1 d . . . . .
H15A H 0.335813 0.707416 0.422334 0.069 Uiso 1 1 calc R U . . .
N4 N 0.34200(17) 0.8688(2) 0.61902(18) 0.0437(8) Uani 1 1 d . . . . .
C16 C 0.3532(2) 0.8718(3) 0.6906(2) 0.0480(11) Uani 1 1 d . . . . .
H16A H 0.383620 0.836294 0.718493 0.058 Uiso 1 1 calc R U . . .
N5 N 0.31637(18) 0.9306(2) 0.71709(19) 0.0474(9) Uani 1 1 d . . . . .
C17 C 0.2798(3) 0.9673(4) 0.6589(3) 0.0731(17) Uani 1 1 d . . . . .
H17A H 0.248576 1.011350 0.660773 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2947(3) 0.9313(4) 0.5984(3) 0.0758(18) Uani 1 1 d . . . . .
H18A H 0.276622 0.945674 0.551792 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4185(2) 0.5468(3) 0.4257(2) 0.0383(9) Uani 1 1 d . . . . .
C20 C 0.3925(3) 0.5092(3) 0.4820(2) 0.0506(12) Uani 1 1 d . . . . .
H20A H 0.395685 0.539160 0.525473 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3620(2) 0.4279(3) 0.4744(3) 0.0562(12) Uani 1 1 d . . . . .
H21A H 0.344043 0.403529 0.512471 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3579(2) 0.3820(3) 0.4100(3) 0.0473(11) Uani 1 1 d . . . . .
C23 C 0.3821(2) 0.4190(3) 0.3538(2) 0.0481(11) Uani 1 1 d . . . . .
H23A H 0.378475 0.388972 0.310283 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4123(2) 0.5012(3) 0.3611(2) 0.0440(10) Uani 1 1 d . . . . .
H24A H 0.428601 0.526296 0.322285 0.053 Uiso 1 1 calc R U . . .
N6 N 0.3242(2) 0.2986(3) 0.4013(2) 0.0649(12) Uani 1 1 d . . . . .
C25 C 0.3406(3) 0.2243(3) 0.3740(3) 0.0572(13) Uani 1 1 d . . . . .
H25A H 0.378499 0.219109 0.353259 0.069 Uiso 1 1 calc R U . . .
N7 N 0.3016(2) 0.1580(3) 0.3770(2) 0.0579(11) Uani 1 1 d . . . . .
C26 C 0.2489(3) 0.1970(4) 0.3983(3) 0.0773(17) Uani 1 1 d . . . . .
H26A H 0.209854 0.168114 0.401963 0.093 Uiso 1 1 calc R U . . .
C27 C 0.2609(3) 0.2846(4) 0.4137(3) 0.0768(17) Uani 1 1 d . . . . .
H27A H 0.232641 0.325998 0.429225 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5643(3) 1.0170(3) 0.0845(3) 0.0597(13) Uani 1 1 d . . . . .
C29 C 0.4996(3) 1.0162(4) 0.0365(3) 0.0786(18) Uani 1 1 d . . . . .
H29A H 0.469733 0.979514 0.058780 0.094 Uiso 1 1 calc R U . . .
H29B H 0.482461 1.076373 0.033738 0.094 Uiso 1 1 calc R U . . .
O1W O 0.500000 -0.0065(4) 0.250000 0.081(4) Uani 0.646(12) 2 d S T P . .
O2W O 0.500000 0.3242(11) 0.250000 0.091(7) Uani 0.354(12) 2 d S T P . .
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
N7 Cd1 N3 177.75(13) 2_665 .
N7 Cd1 O1 89.74(15) 2_665 .
N3 Cd1 O1 92.00(14) . .
N7 Cd1 N5 92.48(14) 2_665 5_676
N3 Cd1 N5 87.10(13) . 5_676
O1 Cd1 N5 140.11(14) . 5_676
N7 Cd1 O4 90.41(13) 2_665 .
N3 Cd1 O4 87.35(12) . .
O1 Cd1 O4 135.38(14) . .
N5 Cd1 O4 84.45(12) 5_676 .
N7 Cd1 O2 86.08(14) 2_665 .
N3 Cd1 O2 96.10(13) . .
O1 Cd1 O2 54.16(13) . .
N5 Cd1 O2 86.25(12) 5_676 .
O4 Cd1 O2 169.91(12) . .
N7 Cd1 O3 95.06(15) 2_665 .
N3 Cd1 O3 83.66(13) . .
O1 Cd1 O3 85.40(13) . .
N5 Cd1 O3 133.91(12) 5_676 .
O4 Cd1 O3 50.16(12) . .
O2 Cd1 O3 139.56(12) . .
N7 Cd1 C28 87.69(15) 2_665 .
N3 Cd1 C28 94.51(14) . .
O1 Cd1 C28 27.02(15) . .
N5 Cd1 C28 113.27(16) 5_676 .
O4 Cd1 C28 162.24(16) . .
O2 Cd1 C28 27.14(14) . .
O3 Cd1 C28 112.42(15) . .
C28 O1 Cd1 95.5(3) . .
C28 O2 Cd1 88.3(3) . .
N8 O3 Cd1 92.5(3) . .
N8 O4 Cd1 99.4(3) . .
C7 N3 C8 104.7(4) . .
C7 N3 Cd1 118.3(3) . .
C8 N3 Cd1 137.0(3) . .
O5 N8 O3 123.3(5) . .
O5 N8 O4 119.7(4) . .
O3 N8 O4 117.0(4) . .
C1 N1 C19 124.1(3) . .
C1 N1 C10 118.4(3) . .
C19 N1 C10 116.3(3) . .
C2 C1 N1 122.6(4) . .
C2 C1 C6 117.4(4) . .
N1 C1 C6 120.0(4) . .
C3 C2 C1 121.5(4) . .
C2 C3 C4 120.5(4) . .
C3 C4 C5 118.9(4) . .
C3 C4 N2 120.6(4) . .
C5 C4 N2 120.5(4) . .
C6 C5 C4 120.5(4) . .
C5 C6 C1 121.1(4) . .
C7 N2 C9 104.6(4) . .
C7 N2 C4 126.3(4) . .
C9 N2 C4 129.1(3) . .
N3 C7 N2 113.4(4) . .
C9 C8 N3 110.5(4) . .
C8 C9 N2 106.8(4) . .
C15 C10 C11 119.8(4) . .
C15 C10 N1 120.0(4) . .
C11 C10 N1 120.2(4) . .
C10 C11 C12 119.6(4) . .
C13 C12 C11 120.4(4) . .
C12 C13 C14 119.7(4) . .
C12 C13 N4 121.8(4) . .
C14 C13 N4 118.5(4) . .
C15 C14 C13 119.5(5) . .
C10 C15 C14 121.2(4) . .
C16 N4 C18 106.0(4) . .
C16 N4 C13 126.8(4) . .
C18 N4 C13 127.1(4) . .
N5 C16 N4 112.4(4) . .
C16 N5 C17 104.7(4) . .
C16 N5 Cd1 131.7(3) . 5_676
C17 N5 Cd1 123.3(3) . 5_676
C18 C17 N5 110.8(4) . .
C17 C18 N4 106.1(4) . .
C20 C19 C24 118.4(4) . .
C20 C19 N1 118.8(4) . .
C24 C19 N1 122.8(4) . .
C21 C20 C19 120.7(4) . .
C20 C21 C22 120.1(4) . .
C23 C22 C21 119.9(4) . .
C23 C22 N6 119.8(4) . .
C21 C22 N6 120.1(4) . .
C22 C23 C24 120.0(4) . .
C23 C24 C19 120.8(4) . .
C25 N6 C27 104.4(4) . .
C25 N6 C22 130.3(4) . .
C27 N6 C22 125.0(4) . .
N7 C25 N6 116.3(5) . .
C25 N7 C26 102.6(4) . .
C25 N7 Cd1 125.8(4) . 2_645
C26 N7 Cd1 130.5(3) . 2_645
N7 C26 C27 110.5(5) . .
C26 C27 N6 105.1(5) . .
O2 C28 O1 122.0(5) . .
O2 C28 C29 118.3(5) . .
O1 C28 C29 119.7(5) . .
O2 C28 Cd1 64.5(3) . .
O1 C28 Cd1 57.5(3) . .
C29 C28 Cd1 176.9(5) . .
C29 C29 C28 116.1(7) 5_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7 2.285(4) 2_665
Cd1 N3 2.291(3) .
Cd1 O1 2.314(3) .
Cd1 N5 2.355(3) 5_676
Cd1 O4 2.430(3) .
Cd1 O2 2.468(4) .
Cd1 O3 2.573(4) .
Cd1 C28 2.732(5) .
O1 C28 1.247(7) .
O2 C28 1.246(6) .
O3 N8 1.243(5) .
O4 N8 1.249(5) .
N3 C7 1.302(6) .
N3 C8 1.365(5) .
N8 O5 1.233(5) .
N1 C1 1.399(5) .
N1 C19 1.413(5) .
N1 C10 1.445(5) .
C1 C2 1.390(6) .
C1 C6 1.407(6) .
C2 C3 1.369(6) .
C3 C4 1.386(5) .
C4 C5 1.389(6) .
C4 N2 1.427(5) .
C5 C6 1.368(6) .
N2 C7 1.347(5) .
N2 C9 1.388(5) .
C8 C9 1.335(6) .
C10 C15 1.354(6) .
C10 C11 1.382(6) .
C11 C12 1.384(6) .
C12 C13 1.366(6) .
C13 C14 1.384(6) .
C13 N4 1.432(5) .
C14 C15 1.375(6) .
N4 C16 1.338(5) .
N4 C18 1.373(6) .
C16 N5 1.312(5) .
N5 C17 1.359(6) .
C17 C18 1.338(7) .
C19 C20 1.379(6) .
C19 C24 1.388(6) .
C20 C21 1.373(6) .
C21 C22 1.388(6) .
C22 C23 1.357(6) .
C22 N6 1.433(5) .
C23 C24 1.382(6) .
N6 C25 1.295(6) .
N6 C27 1.383(7) .
C25 N7 1.290(6) .
N7 C26 1.353(7) .
C26 C27 1.361(8) .
C28 C29 1.507(7) .
C29 C29 1.462(11) 5_675
