#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214917.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_7214917
loop_
_publ_author_name
'Jin, Juan'
'Bai, Fu-Quan'
'Li, Guang-Hua'
'Jia, Ming-Jun'
'Zhao, Jin-Jing'
'Jia, Hong-Li'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 Synthesis, structural characterization and photoluminescence property of
 four di(mono)acylhydrazidate-coordinated Cd2+ and Zn2+ compounds
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8162
_journal_paper_doi               10.1039/c2ce26263k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C28 H20 Cd N6 O8 S'
_chemical_formula_weight         712.98
_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                66.01(3)
_cell_angle_beta                 84.96(3)
_cell_angle_gamma                76.27(3)
_cell_formula_units_Z            2
_cell_length_a                   10.346(2)
_cell_length_b                   11.139(2)
_cell_length_c                   13.478(3)
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     1378.5(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13520
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Process-auto', Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0321
_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)+(0.0649P)²+0.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                5565
_reflns_number_total             6239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26263k.txt
_cod_data_source_block           3
_cod_original_cell_volume        1378.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214917
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 0.337162(16) -0.051568(17) 0.428975(14) 0.02692(8) Uani 1 1 d .
O1 O 0.03178(19) 0.1227(2) 0.36051(16) 0.0353(4) Uani 1 1 d .
O2 O 0.3502(2) 0.4470(2) 0.1160(2) 0.0453(5) Uani 1 1 d .
O3 O 0.02526(18) 0.7714(2) 0.39245(19) 0.0443(5) Uani 1 1 d .
O4 O -0.47813(17) 1.05938(19) 0.35399(16) 0.0303(4) Uani 1 1 d .
OW1 O 0.18714(18) -0.1937(2) 0.52463(17) 0.0341(4) Uani 1 1 d .
OW2 O 0.6294(3) 0.3516(4) 0.0987(4) 0.0998(12) Uani 1 1 d .
S1 S -0.13726(7) 0.77723(7) 0.01964(5) 0.03249(16) Uani 1 1 d .
N1 N 0.2345(2) 0.1599(2) 0.30391(18) 0.0288(4) Uani 1 1 d .
N2 N 0.3115(2) 0.2486(2) 0.23836(19) 0.0293(5) Uani 1 1 d .
H2A H 0.3961 0.2171 0.2430 0.035 Uiso 1 1 calc R
N3 N -0.1475(2) 0.9028(3) 0.44148(19) 0.0304(5) Uani 1 1 d .
H3A H -0.0985 0.8950 0.4930 0.037 Uiso 1 1 calc R
N4 N -0.2773(2) 0.9774(2) 0.43561(18) 0.0266(4) Uani 1 1 d .
N5 N 0.5076(2) -0.2442(2) 0.46570(19) 0.0311(5) Uani 1 1 d .
N6 N 0.3214(2) -0.1437(2) 0.30190(19) 0.0313(5) Uani 1 1 d .
O6 O -0.2483(2) 0.7912(2) -0.04400(18) 0.0478(6) Uani 1 1 d .
O5 O -0.0313(2) 0.8432(2) -0.03199(19) 0.0457(5) Uani 1 1 d .
C1 C 0.0710(3) 0.5614(3) 0.0988(2) 0.0303(5) Uani 1 1 d .
H1A H 0.1257 0.6211 0.0633 0.036 Uiso 1 1 calc R
C2 C -0.0660(3) 0.6047(3) 0.0900(2) 0.0297(5) Uani 1 1 d .
C3 C -0.1491(3) 0.5132(3) 0.1377(2) 0.0360(6) Uani 1 1 d .
H3B H -0.2405 0.5423 0.1259 0.043 Uiso 1 1 calc R
C4 C -0.0953(3) 0.3804(3) 0.2018(2) 0.0346(6) Uani 1 1 d .
H4B H -0.1504 0.3201 0.2340 0.042 Uiso 1 1 calc R
C5 C 0.0433(2) 0.3363(3) 0.2183(2) 0.0267(5) Uani 1 1 d .
C6 C 0.1250(2) 0.4273(3) 0.1615(2) 0.0273(5) Uani 1 1 d .
C7 C 0.1028(2) 0.2006(3) 0.2963(2) 0.0276(5) Uani 1 1 d .
C8 C 0.2711(3) 0.3757(3) 0.1695(2) 0.0304(5) Uani 1 1 d .
C9 C -0.3837(2) 0.9642(3) 0.1870(2) 0.0325(6) Uani 1 1 d .
H9A H -0.4702 1.0158 0.1793 0.039 Uiso 1 1 calc R
C10 C -0.3336(3) 0.9099(3) 0.1118(2) 0.0328(6) Uani 1 1 d .
H10A H -0.3865 0.9238 0.0541 0.039 Uiso 1 1 calc R
C11 C -0.2025(3) 0.8337(3) 0.1234(2) 0.0298(5) Uani 1 1 d .
C12 C -0.1228(2) 0.8102(3) 0.2090(2) 0.0315(6) Uani 1 1 d .
H12A H -0.0361 0.7593 0.2159 0.038 Uiso 1 1 calc R
C13 C -0.1744(2) 0.8643(3) 0.2852(2) 0.0267(5) Uani 1 1 d .
C14 C -0.3046(2) 0.9417(3) 0.2744(2) 0.0257(5) Uani 1 1 d .
C15 C -0.3560(2) 0.9957(2) 0.3568(2) 0.0238(5) Uani 1 1 d .
C16 C -0.0902(2) 0.8419(3) 0.3762(2) 0.0298(5) Uani 1 1 d .
C17 C 0.5989(3) -0.2892(3) 0.5426(3) 0.0408(7) Uani 1 1 d .
H17A H 0.5933 -0.2450 0.5889 0.049 Uiso 1 1 calc R
C18 C 0.7037(3) -0.4008(3) 0.5572(3) 0.0489(8) Uani 1 1 d .
H18A H 0.7672 -0.4288 0.6114 0.059 Uiso 1 1 calc R
C19 C 0.7116(3) -0.4681(3) 0.4913(3) 0.0475(8) Uani 1 1 d .
H19A H 0.7792 -0.5439 0.5010 0.057 Uiso 1 1 calc R
C20 C 0.6156(3) -0.4210(3) 0.4080(3) 0.0375(6) Uani 1 1 d .
C21 C 0.6165(3) -0.4885(3) 0.3366(3) 0.0481(8) Uani 1 1 d .
H21A H 0.6806 -0.5668 0.3463 0.058 Uiso 1 1 calc R
C22 C 0.5253(3) -0.4398(4) 0.2557(3) 0.0490(8) Uani 1 1 d .
H22A H 0.5285 -0.4838 0.2096 0.059 Uiso 1 1 calc R
C23 C 0.4236(3) -0.3204(3) 0.2404(3) 0.0369(6) Uani 1 1 d .
C24 C 0.3279(4) -0.2651(4) 0.1573(3) 0.0476(8) Uani 1 1 d .
H24A H 0.3300 -0.3042 0.1079 0.057 Uiso 1 1 calc R
C25 C 0.2312(3) -0.1534(3) 0.1488(3) 0.0427(7) Uani 1 1 d .
H25A H 0.1664 -0.1170 0.0945 0.051 Uiso 1 1 calc R
C26 C 0.2314(3) -0.0949(3) 0.2232(3) 0.0383(6) Uani 1 1 d .
H26A H 0.1658 -0.0189 0.2171 0.046 Uiso 1 1 calc R
C27 C 0.5151(3) -0.3076(3) 0.3975(2) 0.0299(5) Uani 1 1 d .
C28 C 0.4165(3) -0.2545(3) 0.3115(2) 0.0295(5) 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'
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'
S S 0.1246 0.1234 '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
N4 Cd1 N1 89.17(8) 2_566 .
N4 Cd1 N5 117.71(8) 2_566 .
N1 Cd1 N5 147.78(8) . .
N4 Cd1 N6 159.23(8) 2_566 .
N1 Cd1 N6 89.40(8) . .
N5 Cd1 N6 71.64(9) . .
N4 Cd1 OW1 80.78(8) 2_566 .
N1 Cd1 OW1 114.30(8) . .
N5 Cd1 OW1 88.81(8) . .
N6 Cd1 OW1 80.95(8) . .
N4 Cd1 O4 99.05(8) 2_566 1_645
N1 Cd1 O4 76.39(7) . 1_645
N5 Cd1 O4 81.75(7) . 1_645
N6 Cd1 O4 100.74(8) . 1_645
OW1 Cd1 O4 169.27(6) . 1_645
C15 O4 Cd1 123.82(16) . 1_465
O6 S1 O5 119.72(15) . .
O6 S1 C2 109.18(14) . .
O5 S1 C2 107.52(13) . .
O6 S1 C11 106.94(13) . .
O5 S1 C11 108.05(14) . .
C2 S1 C11 104.38(13) . .
C7 N1 N2 118.6(2) . .
C7 N1 Cd1 121.50(17) . .
N2 N1 Cd1 119.82(15) . .
C8 N2 N1 128.3(2) . .
C8 N2 H2A 115.9 . .
N1 N2 H2A 115.9 . .
C16 N3 N4 127.5(2) . .
C16 N3 H3A 116.2 . .
N4 N3 H3A 116.2 . .
C15 N4 N3 119.0(2) . .
C15 N4 Cd1 125.38(16) . 2_566
N3 N4 Cd1 115.58(16) . 2_566
C17 N5 C27 119.2(2) . .
C17 N5 Cd1 124.8(2) . .
C27 N5 Cd1 115.90(18) . .
C26 N6 C28 119.0(3) . .
C26 N6 Cd1 125.98(19) . .
C28 N6 Cd1 115.01(19) . .
C2 C1 C6 118.7(3) . .
C2 C1 H1A 120.6 . .
C6 C1 H1A 120.6 . .
C1 C2 C3 120.9(2) . .
C1 C2 S1 119.5(2) . .
C3 C2 S1 119.6(2) . .
C4 C3 C2 120.2(2) . .
C4 C3 H3B 119.9 . .
C2 C3 H3B 119.9 . .
C3 C4 C5 119.7(3) . .
C3 C4 H4B 120.1 . .
C5 C4 H4B 120.1 . .
C4 C5 C6 118.8(2) . .
C4 C5 C7 121.3(2) . .
C6 C5 C7 119.9(2) . .
C1 C6 C5 121.3(2) . .
C1 C6 C8 120.4(2) . .
C5 C6 C8 118.3(2) . .
O1 C7 N1 118.9(2) . .
O1 C7 C5 121.8(2) . .
N1 C7 C5 119.3(2) . .
O2 C8 N2 122.6(2) . .
O2 C8 C6 122.4(3) . .
N2 C8 C6 115.0(2) . .
C10 C9 C14 120.1(2) . .
C10 C9 H9A 119.9 . .
C14 C9 H9A 119.9 . .
C9 C10 C11 119.5(2) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C12 C11 C10 121.3(2) . .
C12 C11 S1 120.30(19) . .
C10 C11 S1 118.2(2) . .
C11 C12 C13 118.9(2) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C12 C13 C14 120.6(2) . .
C12 C13 C16 119.7(2) . .
C14 C13 C16 119.8(2) . .
C9 C14 C13 119.6(2) . .
C9 C14 C15 121.4(2) . .
C13 C14 C15 119.0(2) . .
O4 C15 N4 119.2(2) . .
O4 C15 C14 120.9(2) . .
N4 C15 C14 119.9(2) . .
O3 C16 N3 122.1(3) . .
O3 C16 C13 123.2(2) . .
N3 C16 C13 114.7(2) . .
N5 C17 C18 122.6(3) . .
N5 C17 H17A 118.7 . .
C18 C17 H17A 118.7 . .
C19 C18 C17 119.3(3) . .
C19 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C18 C19 C20 119.0(3) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
C27 C20 C19 118.3(3) . .
C27 C20 C21 119.7(3) . .
C19 C20 C21 121.9(3) . .
C22 C21 C20 120.9(3) . .
C22 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C21 C22 C23 120.5(3) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C28 117.1(3) . .
C24 C23 C22 122.8(3) . .
C28 C23 C22 120.0(3) . .
C25 C24 C23 120.1(3) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 C25 C26 118.9(3) . .
C24 C25 H25A 120.6 . .
C26 C25 H25A 120.6 . .
N6 C26 C25 122.5(3) . .
N6 C26 H26A 118.7 . .
C25 C26 H26A 118.7 . .
N5 C27 C20 121.6(3) . .
N5 C27 C28 118.5(2) . .
C20 C27 C28 119.9(3) . .
N6 C28 C23 122.3(3) . .
N6 C28 C27 118.9(2) . .
C23 C28 C27 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.277(2) 2_566
Cd1 N1 2.327(2) .
Cd1 N5 2.335(2) .
Cd1 N6 2.360(2) .
Cd1 OW1 2.395(2) .
Cd1 O4 2.443(2) 1_645
O1 C7 1.274(3) .
O2 C8 1.249(3) .
O3 C16 1.246(3) .
O4 C15 1.290(3) .
O4 Cd1 2.443(2) 1_465
S1 O6 1.435(2) .
S1 O5 1.435(2) .
S1 C2 1.762(3) .
S1 C11 1.776(3) .
N1 C7 1.329(3) .
N1 N2 1.390(3) .
N2 C8 1.326(4) .
N2 H2A 0.8600 .
N3 C16 1.338(3) .
N3 N4 1.390(3) .
N3 H3A 0.8600 .
N4 C15 1.315(3) .
N4 Cd1 2.277(2) 2_566
N5 C17 1.320(4) .
N5 C27 1.356(4) .
N6 C26 1.323(4) .
N6 C28 1.350(3) .
C1 C2 1.383(4) .
C1 C6 1.385(4) .
C1 H1A 0.9300 .
C2 C3 1.407(4) .
C3 C4 1.378(4) .
C3 H3B 0.9300 .
C4 C5 1.407(3) .
C4 H4B 0.9300 .
C5 C6 1.411(4) .
C5 C7 1.465(4) .
C6 C8 1.480(3) .
C9 C10 1.385(4) .
C9 C14 1.396(4) .
C9 H9A 0.9300 .
C10 C11 1.402(4) .
C10 H10A 0.9300 .
C11 C12 1.378(4) .
C12 C13 1.400(4) .
C12 H12A 0.9300 .
C13 C14 1.400(3) .
C13 C16 1.470(4) .
C14 C15 1.472(3) .
C17 C18 1.400(4) .
C17 H17A 0.9300 .
C18 C19 1.363(5) .
C18 H18A 0.9300 .
C19 C20 1.411(5) .
C19 H19A 0.9300 .
C20 C27 1.398(4) .
C20 C21 1.440(5) .
C21 C22 1.353(6) .
C21 H21A 0.9300 .
C22 C23 1.439(4) .
C22 H22A 0.9300 .
C23 C24 1.398(5) .
C23 C28 1.414(4) .
C24 C25 1.369(5) .
C24 H24A 0.9300 .
C25 C26 1.401(4) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.448(4) .
