#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:12:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179884 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/80/7018002.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_7018002
loop_
_publ_author_name
'Jin, Juan'
'Bai, Fu-Quan'
'Jia, Ming-Jun'
'Peng, Yu'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New photoluminescence acylhydrazidate-coordinated complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2382
_journal_page_last               2392
_journal_paper_doi               10.1039/c1dt11846c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C18 H18 Cd N6 O5'
_chemical_formula_weight         510.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                110.058(2)
_cell_angle_beta                 106.054(2)
_cell_angle_gamma                92.891(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9373(3)
_cell_length_b                   10.1767(4)
_cell_length_c                   12.9063(4)
_cell_measurement_temperature    293(2)
_cell_volume                     928.82(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6815
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4008
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11846c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018002
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
Cd1 Cd 1.47118(2) 1.343094(19) 1.056824(17) 0.02303(8) Uani 1 1 d .
O1 O 1.5727(3) 1.5888(2) 1.11653(18) 0.0321(5) Uani 1 1 d .
O2 O 1.9740(4) 1.8705(3) 1.5628(2) 0.0558(8) Uani 1 1 d .
O3 O 1.1813(3) 1.4098(2) 1.0334(2) 0.0318(5) Uani 1 1 d .
O4 O 0.6799(3) 1.1475(2) 1.1342(2) 0.0338(5) Uani 1 1 d .
N1 N 1.5962(3) 1.4507(3) 1.2689(2) 0.0316(5) Uani 1 1 d .
N2 N 1.7560(4) 1.7836(3) 1.2586(2) 0.0408(7) Uani 1 1 d .
N3 N 1.8547(4) 1.8501(3) 1.3753(3) 0.0451(7) Uani 1 1 d .
H3A H 1.9079 1.9349 1.3952 0.054 Uiso 1 1 calc R
N4 N 1.2711(3) 1.1949(3) 1.1108(2) 0.0271(5) Uani 1 1 d .
N5 N 0.9055(3) 1.3774(3) 1.0501(2) 0.0268(5) Uani 1 1 d .
H5A H 0.8815 1.4458 1.0266 0.032 Uiso 1 1 calc R
N6 N 0.7707(3) 1.3131(3) 1.0747(2) 0.0258(5) Uani 1 1 d .
C1 C 1.6140(4) 1.3872(3) 1.3449(3) 0.0356(7) Uani 1 1 d .
H1A H 1.5571 1.2941 1.3174 0.043 Uiso 1 1 calc R
C2 C 1.7114(4) 1.4490(3) 1.4629(3) 0.0360(7) Uani 1 1 d .
C3 C 1.7975(5) 1.5863(4) 1.5027(3) 0.0384(7) Uani 1 1 d .
H3B H 1.8636 1.6326 1.5805 0.046 Uiso 1 1 calc R
C4 C 1.7842(4) 1.6551(3) 1.4242(3) 0.0342(7) Uani 1 1 d .
C5 C 1.6830(4) 1.5852(3) 1.3077(3) 0.0295(6) Uani 1 1 d .
C6 C 1.6691(4) 1.6547(3) 1.2239(3) 0.0304(6) Uani 1 1 d .
C7 C 1.8781(5) 1.7998(3) 1.4610(3) 0.0394(7) Uani 1 1 d .
C8 C 1.7172(6) 1.3611(4) 1.5375(3) 0.0466(9) Uani 1 1 d .
H8A H 1.5961 1.3261 1.5286 0.056 Uiso 1 1 calc R
H8B H 1.7725 1.2794 1.5078 0.056 Uiso 1 1 calc R
C9 C 1.8147(6) 1.4362(5) 1.6652(3) 0.0543(10) Uani 1 1 d .
H9A H 1.8095 1.3723 1.7047 0.081 Uiso 1 1 calc R
H9B H 1.7602 1.5164 1.6964 0.081 Uiso 1 1 calc R
H9C H 1.9365 1.4678 1.6758 0.081 Uiso 1 1 calc R
C10 C 1.3064(4) 1.0896(3) 1.1479(3) 0.0313(6) Uani 1 1 d .
H10A H 1.4175 1.0623 1.1526 0.038 Uiso 1 1 calc R
C11 C 1.1878(4) 1.0161(3) 1.1806(3) 0.0273(6) Uani 1 1 d .
C12 C 1.0225(4) 1.0553(3) 1.1710(3) 0.0267(6) Uani 1 1 d .
H12A H 0.9405 1.0105 1.1925 0.032 Uiso 1 1 calc R
C13 C 0.9777(3) 1.1632(3) 1.1286(2) 0.0227(5) Uani 1 1 d .
C14 C 1.1075(3) 1.2294(3) 1.1007(2) 0.0214(5) Uani 1 1 d .
C15 C 1.0675(3) 1.3446(3) 1.0590(3) 0.0235(5) Uani 1 1 d .
C16 C 0.8030(3) 1.2081(3) 1.1129(2) 0.0247(5) Uani 1 1 d .
C17 C 1.2459(4) 0.9009(4) 1.2253(3) 0.0377(7) Uani 1 1 d .
H17A H 1.2966 0.8360 1.1719 0.045 Uiso 1 1 calc R
H17B H 1.1426 0.8478 1.2273 0.045 Uiso 1 1 calc R
C18 C 1.3810(6) 0.9592(5) 1.3454(4) 0.0661(13) Uani 1 1 d .
H18A H 1.4130 0.8824 1.3700 0.099 Uiso 1 1 calc R
H18B H 1.3309 1.0224 1.3988 0.099 Uiso 1 1 calc R
H18C H 1.4849 1.0096 1.3435 0.099 Uiso 1 1 calc R
OW1 O 1.4076(3) 1.1279(3) 0.9050(2) 0.0453(6) Uani 1 1 d .
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
OW1 Cd1 N6 84.11(9) . 1_655
OW1 Cd1 O1 144.41(8) . .
N6 Cd1 O1 86.24(8) 1_655 .
OW1 Cd1 O3 100.74(9) . .
N6 Cd1 O3 170.12(7) 1_655 .
O1 Cd1 O3 84.86(7) . .
OW1 Cd1 N1 141.55(9) . .
N6 Cd1 N1 81.32(9) 1_655 .
O1 Cd1 N1 69.67(8) . .
O3 Cd1 N1 99.54(8) . .
OW1 Cd1 O1 76.87(8) . 2_887
N6 Cd1 O1 94.25(8) 1_655 2_887
O1 Cd1 O1 69.78(8) . 2_887
O3 Cd1 O1 78.65(7) . 2_887
N1 Cd1 O1 139.41(8) . 2_887
OW1 Cd1 N4 77.35(9) . .
N6 Cd1 N4 121.91(8) 1_655 .
O1 Cd1 N4 135.47(8) . .
O3 Cd1 N4 67.81(7) . .
N1 Cd1 N4 80.63(8) . .
O1 Cd1 N4 132.40(8) 2_887 .
C6 O1 Cd1 117.05(19) . .
C6 O1 Cd1 130.98(19) . 2_887
Cd1 O1 Cd1 110.22(8) . 2_887
C15 O3 Cd1 118.80(17) . .
C1 N1 C5 117.7(3) . .
C1 N1 Cd1 127.9(2) . .
C5 N1 Cd1 113.3(2) . .
C6 N2 N3 118.1(3) . .
C7 N3 N2 128.7(3) . .
C10 N4 C14 116.7(2) . .
C10 N4 Cd1 128.78(18) . .
C14 N4 Cd1 114.54(18) . .
C15 N5 N6 127.1(2) . .
C16 N6 N5 118.5(2) . .
C16 N6 Cd1 108.02(16) . 1_455
N5 N6 Cd1 133.45(17) . 1_455
N1 C1 C2 125.3(3) . .
C3 C2 C1 117.0(3) . .
C3 C2 C8 124.7(3) . .
C1 C2 C8 118.3(3) . .
C2 C3 C4 119.1(3) . .
C5 C4 C3 120.0(3) . .
C5 C4 C7 118.6(3) . .
C3 C4 C7 121.4(3) . .
N1 C5 C4 120.9(3) . .
N1 C5 C6 118.2(3) . .
C4 C5 C6 120.9(3) . .
O1 C6 N2 120.6(3) . .
O1 C6 C5 120.0(3) . .
N2 C6 C5 119.4(3) . .
O2 C7 N3 122.3(3) . .
O2 C7 C4 123.5(3) . .
N3 C7 C4 114.3(3) . .
C9 C8 C2 115.9(3) . .
N4 C10 C11 124.8(3) . .
C12 C11 C10 117.1(3) . .
C12 C11 C17 123.0(3) . .
C10 C11 C17 119.8(3) . .
C11 C12 C13 119.9(3) . .
C14 C13 C12 117.6(2) . .
C14 C13 C16 119.4(2) . .
C12 C13 C16 123.0(2) . .
N4 C14 C13 123.9(2) . .
N4 C14 C15 116.9(2) . .
C13 C14 C15 119.2(2) . .
O3 C15 N5 122.2(3) . .
O3 C15 C14 122.0(2) . .
N5 C15 C14 115.9(2) . .
O4 C16 N6 119.0(2) . .
O4 C16 C13 121.1(3) . .
N6 C16 C13 119.9(2) . .
C11 C17 C18 112.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 OW1 2.300(2) .
Cd1 N6 2.370(2) 1_655
Cd1 O1 2.373(2) .
Cd1 O3 2.3996(19) .
Cd1 N1 2.451(3) .
Cd1 O1 2.503(2) 2_887
Cd1 N4 2.525(2) .
O1 C6 1.296(4) .
O1 Cd1 2.503(2) 2_887
O2 C7 1.251(4) .
O3 C15 1.273(3) .
O4 C16 1.271(3) .
N1 C1 1.330(4) .
N1 C5 1.358(4) .
N2 C6 1.316(4) .
N2 N3 1.391(4) .
N3 C7 1.344(5) .
N4 C10 1.327(4) .
N4 C14 1.346(3) .
N5 C15 1.328(4) .
N5 N6 1.390(3) .
N6 C16 1.331(4) .
N6 Cd1 2.370(2) 1_455
C1 C2 1.398(4) .
C2 C3 1.379(5) .
C2 C8 1.516(5) .
C3 C4 1.401(5) .
C4 C5 1.397(4) .
C4 C7 1.471(4) .
C5 C6 1.465(4) .
C8 C9 1.507(5) .
C10 C11 1.411(4) .
C11 C12 1.376(4) .
C11 C17 1.514(4) .
C12 C13 1.405(4) .
C13 C14 1.395(3) .
C13 C16 1.465(4) .
C14 C15 1.464(4) .
C17 C18 1.514(5) .
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
N3 H3A O2 0.86 1.97 2.833(4) 178.5 2_998
