#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028229.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_7028229
loop_
_publ_author_name
'Nie, Cuiyun'
'Zhang, Qiong'
'Ding, Hongjuan'
'Huang, Bei'
'Wang, Xinyan'
'Zhao, Xianghua'
'Li, Shengli'
'Zhou, Hongping'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Two novel six-coordinated cadmium(II) and zinc(II) complexes from
 carbazate β-diketonate: crystal structures, enhanced two-photon
 absorption and biological imaging application.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              599
_journal_page_last               608
_journal_paper_doi               10.1039/c3dt51318a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H38 Cd F6 N2 O6'
_chemical_formula_weight         869.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.292(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.6711(9)
_cell_length_b                   5.34180(10)
_cell_length_c                   20.2500(5)
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.81
_cell_measurement_theta_min      2.60
_cell_volume                     4158.47(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       phi
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15154
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1540P)²+0.2698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                3461
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51318a.txt
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028229
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 1.0000 0.5000 0.0551(2) Uani 1 2 d S
C23 C 0.09091(13) 0.9872(7) 0.5295(3) 0.0480(10) Uani 1 1 d .
H18 H 0.1149 0.9818 0.5356 0.058 Uiso 1 1 calc R
N2 N 0.15865(10) 0.0658(7) 0.72390(18) 0.0467(8) Uani 1 1 d .
O6 O 0.04090(7) 1.2095(6) 0.46461(18) 0.0643(9) Uani 1 1 d .
C25 C 0.09955(10) 0.6368(8) 0.6149(2) 0.0443(9) Uani 1 1 d .
O5 O 0.04549(7) 0.8298(7) 0.57320(17) 0.0665(9) Uani 1 1 d .
C29 C 0.15035(9) 0.3766(8) 0.64460(19) 0.0410(8) Uani 1 1 d .
C30 C 0.13193(10) 0.5710(8) 0.6064(2) 0.0415(8) Uani 1 1 d .
H16 H 0.1413 0.6565 0.5751 0.050 Uiso 1 1 calc R
C36 C 0.18278(9) 0.2517(7) 0.64472(19) 0.0412(8) Uani 1 1 d .
F3 F 0.08433(15) 1.5149(6) 0.4243(3) 0.1085(19) Uani 1 1 d .
C32 C 0.17567(14) -0.0500(9) 0.8466(2) 0.0531(11) Uani 1 1 d .
H3A H 0.1718 -0.1786 0.8778 0.064 Uiso 1 1 calc R
H3B H 0.2000 -0.0583 0.8456 0.064 Uiso 1 1 calc R
F1 F 0.12774(8) 1.2828(7) 0.46184(19) 0.0921(11) Uani 1 1 d .
C24 C 0.07672(10) 0.8259(8) 0.5712(2) 0.0451(9) Uani 1 1 d .
C35 C 0.18663(12) 0.0604(8) 0.6939(2) 0.0452(9) Uani 1 1 d .
C28 C 0.13646(10) 0.2531(7) 0.69430(19) 0.0432(8) Uani 1 1 d .
C27 C 0.10443(11) 0.3221(8) 0.7043(2) 0.0504(10) Uani 1 1 d .
H13 H 0.0954 0.2425 0.7371 0.060 Uiso 1 1 calc R
C37 C 0.20753(10) 0.2797(9) 0.6072(2) 0.0506(10) Uani 1 1 d .
H9 H 0.2058 0.4085 0.5756 0.061 Uiso 1 1 calc R
O3 O -0.00164(8) 1.3424(6) 0.57290(16) 0.0798(11) Uani 1 1 d .
H1O1 H -0.0177 1.3368 0.5926 0.21(5) Uiso 1 1 d R
H2O1 H 0.0092 1.4819 0.5826 0.47(17) Uiso 1 1 d R
C38 C 0.23492(8) 0.1096(6) 0.61823(16) 0.0570(11) Uani 1 1 d R
H8 H 0.2513 0.1227 0.5926 0.068 Uiso 1 1 calc R
C22 C 0.07311(10) 1.1499(7) 0.4812(2) 0.0450(9) Uani 1 1 d .
C26 C 0.08624(13) 0.5103(7) 0.6649(3) 0.0508(11) Uani 1 1 d .
H14 H 0.0646 0.5564 0.6711 0.061 Uiso 1 1 calc R
C40 C 0.21449(12) -0.1086(9) 0.7051(2) 0.0557(11) Uani 1 1 d .
H6 H 0.2168 -0.2358 0.7373 0.067 Uiso 1 1 calc R
C31 C 0.15368(12) -0.1091(8) 0.7765(2) 0.0537(10) Uani 1 1 d .
H4A H 0.1592 -0.2770 0.7641 0.064 Uiso 1 1 calc R
H4B H 0.1294 -0.1071 0.7776 0.064 Uiso 1 1 calc R
F2 F 0.08910(11) 1.1712(8) 0.37687(17) 0.1051(13) Uani 1 1 d .
C39 C 0.23832(13) -0.0781(11) 0.6663(3) 0.0614(12) Uani 1 1 d .
H7 H 0.2572 -0.1868 0.6727 0.074 Uiso 1 1 calc R
C33 C 0.16903(14) 0.2007(9) 0.8745(2) 0.0632(12) Uani 1 1 d .
H2A H 0.1446 0.2124 0.8745 0.076 Uiso 1 1 calc R
H2B H 0.1739 0.3308 0.8447 0.076 Uiso 1 1 calc R
C21 C 0.09333(13) 1.2816(9) 0.4359(3) 0.0589(11) Uani 1 1 d .
C34 C 0.19097(19) 0.2467(13) 0.9464(3) 0.0918(19) Uani 1 1 d .
H1A H 0.1868 0.1162 0.9760 0.138 Uiso 1 1 calc R
H1B H 0.1849 0.4054 0.9624 0.138 Uiso 1 1 calc R
H1C H 0.2151 0.2474 0.9462 0.138 Uiso 1 1 calc 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'
F F 0.0171 0.0103 '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
O5 Cd1 O5 180.00(11) . 5_576
O5 Cd1 O6 83.37(11) . .
O5 Cd1 O6 96.63(11) 5_576 .
O5 Cd1 O6 96.63(11) . 5_576
O5 Cd1 O6 83.37(11) 5_576 5_576
O6 Cd1 O6 180.00(9) . 5_576
O5 Cd1 O3 87.54(12) . 5_576
O5 Cd1 O3 92.46(12) 5_576 5_576
O6 Cd1 O3 93.06(13) . 5_576
O6 Cd1 O3 86.94(13) 5_576 5_576
O5 Cd1 O3 92.46(12) . .
O5 Cd1 O3 87.54(12) 5_576 .
O6 Cd1 O3 86.94(13) . .
O6 Cd1 O3 93.06(13) 5_576 .
O3 Cd1 O3 180.000(1) 5_576 .
C22 C23 C24 127.0(4) . .
C22 C23 H18 116.5 . .
C24 C23 H18 116.5 . .
C28 N2 C35 108.6(4) . .
C28 N2 C31 126.6(4) . .
C35 N2 C31 124.7(4) . .
C22 O6 Cd1 123.3(3) . .
C30 C25 C26 119.2(4) . .
C30 C25 C24 123.0(4) . .
C26 C25 C24 117.7(3) . .
C24 O5 Cd1 129.2(3) . .
C30 C29 C28 119.9(3) . .
C30 C29 C36 133.6(4) . .
C28 C29 C36 106.5(3) . .
C25 C30 C29 119.8(4) . .
C25 C30 H16 120.1 . .
C29 C30 H16 120.1 . .
C37 C36 C35 119.8(4) . .
C37 C36 C29 134.1(4) . .
C35 C36 C29 106.0(4) . .
C33 C32 C31 115.3(4) . .
C33 C32 H3A 108.4 . .
C31 C32 H3A 108.4 . .
C33 C32 H3B 108.4 . .
C31 C32 H3B 108.4 . .
H3A C32 H3B 107.5 . .
O5 C24 C23 123.5(4) . .
O5 C24 C25 117.0(4) . .
C23 C24 C25 119.5(3) . .
N2 C35 C40 128.7(4) . .
N2 C35 C36 109.6(4) . .
C40 C35 C36 121.7(4) . .
N2 C28 C27 130.1(4) . .
N2 C28 C29 109.2(3) . .
C27 C28 C29 120.7(4) . .
C26 C27 C28 118.6(4) . .
C26 C27 H13 120.7 . .
C28 C27 H13 120.7 . .
C36 C37 C38 118.1(4) . .
C36 C37 H9 120.9 . .
C38 C37 H9 120.9 . .
Cd1 O3 H1O1 114.5 . .
Cd1 O3 H2O1 136.7 . .
H1O1 O3 H2O1 108.6 . .
C39 C38 C37 121.6(4) . .
C39 C38 H8 119.2 . .
C37 C38 H8 119.2 . .
O6 C22 C23 130.7(4) . .
O6 C22 C21 111.5(4) . .
C23 C22 C21 117.8(4) . .
C27 C26 C25 121.8(4) . .
C27 C26 H14 119.1 . .
C25 C26 H14 119.1 . .
C39 C40 C35 117.1(5) . .
C39 C40 H6 121.5 . .
C35 C40 H6 121.5 . .
N2 C31 C32 113.6(4) . .
N2 C31 H4A 108.8 . .
C32 C31 H4A 108.8 . .
N2 C31 H4B 108.8 . .
C32 C31 H4B 108.8 . .
H4A C31 H4B 107.7 . .
C40 C39 C38 121.7(4) . .
C40 C39 H7 119.1 . .
C38 C39 H7 119.1 . .
C32 C33 C34 113.1(5) . .
C32 C33 H2A 109.0 . .
C34 C33 H2A 109.0 . .
C32 C33 H2B 109.0 . .
C34 C33 H2B 109.0 . .
H2A C33 H2B 107.8 . .
F3 C21 F2 107.4(5) . .
F3 C21 F1 105.9(5) . .
F2 C21 F1 104.4(4) . .
F3 C21 C22 112.8(4) . .
F2 C21 C22 111.9(4) . .
F1 C21 C22 113.8(4) . .
C33 C34 H1A 109.5 . .
C33 C34 H1B 109.5 . .
H1A C34 H1B 109.5 . .
C33 C34 H1C 109.5 . .
H1A C34 H1C 109.5 . .
H1B C34 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.227(3) .
Cd1 O5 2.227(3) 5_576
Cd1 O6 2.230(3) .
Cd1 O6 2.230(3) 5_576
Cd1 O3 2.361(3) 5_576
Cd1 O3 2.361(3) .
C23 C22 1.367(6) .
C23 C24 1.417(6) .
C23 H18 0.9300 .
N2 C28 1.370(5) .
N2 C35 1.391(6) .
N2 C31 1.466(6) .
O6 C22 1.279(5) .
C25 C30 1.383(5) .
C25 C26 1.424(6) .
C25 C24 1.492(5) .
O5 C24 1.250(4) .
C29 C30 1.390(6) .
C29 C28 1.423(6) .
C29 C36 1.449(5) .
C30 H16 0.9300 .
C36 C37 1.390(5) .
C36 C35 1.409(6) .
F3 C21 1.302(5) .
C32 C33 1.502(7) .
C32 C31 1.506(7) .
C32 H3A 0.9700 .
C32 H3B 0.9700 .
F1 C21 1.336(5) .
C35 C40 1.402(6) .
C28 C27 1.386(6) .
C27 C26 1.372(6) .
C27 H13 0.9300 .
C37 C38 1.392(5) .
C37 H9 0.9300 .
O3 H1O1 0.8318 .
O3 H2O1 0.8580 .
C38 C39 1.381(7) .
C38 H8 0.9300 .
C22 C21 1.530(6) .
C26 H14 0.9300 .
C40 C39 1.381(7) .
C40 H6 0.9300 .
C31 H4A 0.9700 .
C31 H4B 0.9700 .
F2 C21 1.307(6) .
C39 H7 0.9300 .
C33 C34 1.520(7) .
C33 H2A 0.9700 .
C33 H2B 0.9700 .
C34 H1A 0.9600 .
C34 H1B 0.9600 .
C34 H1C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O5 Cd1 O6 C22 13.8(4) .
O5 Cd1 O6 C22 -166.2(4) 5_576
O6 Cd1 O6 C22 -5.8(7) 5_576
O3 Cd1 O6 C22 -73.4(4) 5_576
O3 Cd1 O6 C22 106.6(4) .
O5 Cd1 O5 C24 177.7(11) 5_576
O6 Cd1 O5 C24 -17.3(4) .
O6 Cd1 O5 C24 162.7(4) 5_576
O3 Cd1 O5 C24 76.1(4) 5_576
O3 Cd1 O5 C24 -103.9(4) .
C26 C25 C30 C29 2.6(6) .
C24 C25 C30 C29 -173.9(4) .
C28 C29 C30 C25 -2.6(6) .
C36 C29 C30 C25 174.8(4) .
C30 C29 C36 C37 0.4(8) .
C28 C29 C36 C37 178.0(4) .
C30 C29 C36 C35 -177.4(4) .
C28 C29 C36 C35 0.2(4) .
Cd1 O5 C24 C23 16.9(7) .
Cd1 O5 C24 C25 -162.2(3) .
C22 C23 C24 O5 -7.0(7) .
C22 C23 C24 C25 172.0(4) .
C30 C25 C24 O5 164.4(4) .
C26 C25 C24 O5 -12.1(6) .
C30 C25 C24 C23 -14.7(6) .
C26 C25 C24 C23 168.8(4) .
C28 N2 C35 C40 -175.9(4) .
C31 N2 C35 C40 1.8(7) .
C28 N2 C35 C36 1.1(5) .
C31 N2 C35 C36 178.9(4) .
C37 C36 C35 N2 -179.0(4) .
C29 C36 C35 N2 -0.8(4) .
C37 C36 C35 C40 -1.7(6) .
C29 C36 C35 C40 176.5(4) .
C35 N2 C28 C27 176.2(4) .
C31 N2 C28 C27 -1.5(7) .
C35 N2 C28 C29 -1.0(5) .
C31 N2 C28 C29 -178.7(4) .
C30 C29 C28 N2 178.5(4) .
C36 C29 C28 N2 0.5(4) .
C30 C29 C28 C27 1.0(6) .
C36 C29 C28 C27 -177.0(4) .
N2 C28 C27 C26 -176.3(4) .
C29 C28 C27 C26 0.6(6) .
C35 C36 C37 C38 2.2(6) .
C29 C36 C37 C38 -175.3(4) .
C36 C37 C38 C39 -1.9(6) .
Cd1 O6 C22 C23 -12.0(7) .
Cd1 O6 C22 C21 165.5(3) .
C24 C23 C22 O6 5.0(8) .
C24 C23 C22 C21 -172.4(4) .
C28 C27 C26 C25 -0.6(7) .
C30 C25 C26 C27 -1.0(7) .
C24 C25 C26 C27 175.7(4) .
N2 C35 C40 C39 177.4(4) .
C36 C35 C40 C39 0.7(7) .
C28 N2 C31 C32 -104.2(5) .
C35 N2 C31 C32 78.5(6) .
C33 C32 C31 N2 61.2(6) .
C35 C40 C39 C38 -0.3(7) .
C37 C38 C39 C40 0.9(7) .
C31 C32 C33 C34 177.9(5) .
O6 C22 C21 F3 41.8(6) .
C23 C22 C21 F3 -140.3(5) .
O6 C22 C21 F2 -79.4(5) .
C23 C22 C21 F2 98.5(5) .
O6 C22 C21 F1 162.5(4) .
C23 C22 C21 F1 -19.6(6) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348107
