#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214915.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_7214915
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            'C29 H22.5 Cd N8 O5.75'
_chemical_formula_weight         687.46
_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                99.54(3)
_cell_angle_beta                 98.62(3)
_cell_angle_gamma                90.56(3)
_cell_formula_units_Z            2
_cell_length_a                   10.487(2)
_cell_length_b                   11.160(2)
_cell_length_c                   12.296(3)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.14
_cell_volume                     1402.2(5)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       low
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13624
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.774
_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    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             693
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0538
_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)+(0.1199P)²+1.4187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                5366
_reflns_number_total             6303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26263k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H22.50 Cd N8 O5.75'
_cod_database_code               7214915
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 0.35693(3) 0.04043(3) 0.10776(3) 0.03593(15) Uani 1 1 d .
O1 O 0.3554(4) 0.2311(4) 0.3058(3) 0.0470(8) Uani 1 1 d .
O2 O 0.7388(6) -0.0451(4) 0.4518(4) 0.0747(15) Uani 1 1 d .
O3 O 0.4802(3) 0.0971(3) 0.9116(3) 0.0372(7) Uani 1 1 d .
O4 O 0.5898(5) 0.4853(3) 1.2309(3) 0.0562(10) Uani 1 1 d .
N1 N 0.4670(4) 0.0604(4) 0.2894(4) 0.0449(10) Uani 1 1 d .
N2 N 0.5657(5) -0.0081(4) 0.3302(4) 0.0479(10) Uani 1 1 d .
H2A H 0.5730 -0.0787 0.2916 0.057 Uiso 1 1 calc R
N3 N 0.4439(4) 0.2105(3) 1.0699(3) 0.0343(8) Uani 1 1 d .
N4 N 0.4730(4) 0.3164(3) 1.1483(3) 0.0399(9) Uani 1 1 d .
H4A H 0.4275 0.3283 1.2016 0.048 Uiso 1 1 calc R
N5 N 0.9088(6) 0.3935(6) 0.7532(5) 0.0700(15) Uani 1 1 d .
H5A H 0.9546 0.4236 0.8160 0.084 Uiso 1 1 calc R
N6 N 0.9596(7) 0.3865(7) 0.6535(6) 0.088(2) Uani 1 1 d .
H6A H 0.9131 0.3563 0.5911 0.106 Uiso 1 1 calc R
H6B H 1.0374 0.4125 0.6546 0.106 Uiso 1 1 calc R
N7 N 0.2348(4) -0.0817(4) -0.0500(3) 0.0366(8) Uani 1 1 d .
N8 N 0.1641(4) -0.0172(4) 0.1563(3) 0.0377(8) Uani 1 1 d .
C1 C 0.5140(5) 0.3279(5) 0.5129(4) 0.0413(10) Uani 1 1 d .
H1A H 0.4455 0.3748 0.4900 0.050 Uiso 1 1 calc R
C2 C 0.6000(5) 0.3700(4) 0.6088(4) 0.0421(10) Uani 1 1 d .
H2B H 0.5871 0.4450 0.6509 0.051 Uiso 1 1 calc R
C3 C 0.7051(5) 0.3036(4) 0.6442(4) 0.0368(9) Uani 1 1 d .
C4 C 0.7225(5) 0.1909(4) 0.5833(4) 0.0404(10) Uani 1 1 d .
H4B H 0.7926 0.1458 0.6063 0.048 Uiso 1 1 calc R
C5 C 0.6357(5) 0.1440(4) 0.4876(4) 0.0394(10) Uani 1 1 d .
C6 C 0.5313(4) 0.2142(4) 0.4511(4) 0.0345(9) Uani 1 1 d .
C7 C 0.4470(5) 0.1672(5) 0.3468(4) 0.0393(10) Uani 1 1 d .
C8 C 0.6520(6) 0.0230(5) 0.4236(5) 0.0473(12) Uani 1 1 d .
C9 C 0.6431(4) 0.2825(4) 0.8653(4) 0.0332(9) Uani 1 1 d .
H9A H 0.6138 0.2204 0.8062 0.040 Uiso 1 1 calc R
C10 C 0.7400(5) 0.3638(4) 0.8546(4) 0.0363(9) Uani 1 1 d .
C11 C 0.7834(6) 0.4552(5) 0.9459(5) 0.0497(13) Uani 1 1 d .
H11A H 0.8515 0.5075 0.9420 0.060 Uiso 1 1 calc R
C12 C 0.7267(6) 0.4688(5) 1.0414(5) 0.0515(13) Uani 1 1 d .
H12A H 0.7550 0.5317 1.1001 0.062 Uiso 1 1 calc R
C13 C 0.6278(5) 0.3891(4) 1.0501(4) 0.0368(9) Uani 1 1 d .
C14 C 0.5893(4) 0.2927(4) 0.9629(4) 0.0317(8) Uani 1 1 d .
C15 C 0.4997(4) 0.1968(4) 0.9797(4) 0.0314(8) Uani 1 1 d .
C16 C 0.5639(5) 0.4012(4) 1.1494(4) 0.0389(10) Uani 1 1 d .
C17 C 0.7944(5) 0.3547(4) 0.7491(4) 0.0376(9) Uani 1 1 d .
C18 C 0.2699(5) -0.1134(5) -0.1495(4) 0.0411(10) Uani 1 1 d .
H18A H 0.3442 -0.0764 -0.1637 0.049 Uiso 1 1 calc R
C19 C 0.2022(6) -0.1986(5) -0.2337(5) 0.0480(12) Uani 1 1 d .
H19A H 0.2323 -0.2198 -0.3014 0.058 Uiso 1 1 calc R
C20 C 0.0898(6) -0.2512(5) -0.2155(5) 0.0515(13) Uani 1 1 d .
H20A H 0.0427 -0.3086 -0.2707 0.062 Uiso 1 1 calc R
C21 C 0.0474(5) -0.2162(4) -0.1118(5) 0.0439(11) Uani 1 1 d .
C22 C -0.0710(5) -0.2622(6) -0.0872(6) 0.0556(14) Uani 1 1 d .
H22A H -0.1233 -0.3166 -0.1415 0.067 Uiso 1 1 calc R
C23 C -0.1081(5) -0.2281(5) 0.0135(6) 0.0547(14) Uani 1 1 d .
H23A H -0.1857 -0.2591 0.0271 0.066 Uiso 1 1 calc R
C24 C -0.0302(5) -0.1448(5) 0.0997(5) 0.0451(11) Uani 1 1 d .
C25 C -0.0650(5) -0.1080(5) 0.2051(5) 0.0515(13) Uani 1 1 d .
H25A H -0.1409 -0.1390 0.2221 0.062 Uiso 1 1 calc R
C26 C 0.0119(6) -0.0271(5) 0.2826(5) 0.0518(13) Uani 1 1 d .
H26A H -0.0113 -0.0011 0.3526 0.062 Uiso 1 1 calc R
C27 C 0.1279(5) 0.0170(5) 0.2552(5) 0.0463(11) Uani 1 1 d .
H27A H 0.1808 0.0719 0.3085 0.056 Uiso 1 1 calc R
C28 C 0.1249(4) -0.1327(4) -0.0302(4) 0.0354(9) Uani 1 1 d .
C29 C 0.0861(4) -0.0970(4) 0.0779(4) 0.0370(10) Uani 1 1 d .
OW1 O 0.0550(11) 0.1899(10) 0.5060(8) 0.026(2) Uani 0.25 1 d P
OW2 O 0.1929(7) 0.5363(7) 0.5927(7) 0.0537(19) Uani 0.50 1 d P
OW3 O 0.1738(7) 0.3608(7) 0.4034(6) 0.0488(18) Uani 0.50 1 d P
OW4 O 0.3287(6) 0.2630(4) 0.7345(5) 0.0270(11) Uani 0.50 1 d 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'
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
N3 Cd1 N8 136.55(14) 1_554 .
N3 Cd1 O3 102.80(13) 1_554 2_656
N8 Cd1 O3 120.64(13) . 2_656
N3 Cd1 N1 95.47(16) 1_554 .
N8 Cd1 N1 93.67(15) . .
O3 Cd1 N1 77.63(14) 2_656 .
N3 Cd1 N7 113.69(14) 1_554 .
N8 Cd1 N7 71.55(15) . .
O3 Cd1 N7 87.15(12) 2_656 .
N1 Cd1 N7 149.56(15) . .
C15 O3 Cd1 121.1(3) . 2_656
C7 N1 N2 119.5(4) . .
C7 N1 Cd1 110.3(3) . .
N2 N1 Cd1 128.2(3) . .
C8 N2 N1 127.3(4) . .
C8 N2 H2A 116.4 . .
N1 N2 H2A 116.4 . .
C15 N3 N4 118.2(4) . .
C15 N3 Cd1 115.7(3) . 1_556
N4 N3 Cd1 123.6(3) . 1_556
C16 N4 N3 126.8(4) . .
C16 N4 H4A 116.6 . .
N3 N4 H4A 116.6 . .
C17 N5 N6 118.6(6) . .
C17 N5 H5A 120.7 . .
N6 N5 H5A 120.7 . .
N5 N6 H6A 120.0 . .
N5 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C18 N7 C28 118.3(4) . .
C18 N7 Cd1 126.5(3) . .
C28 N7 Cd1 114.8(3) . .
C27 N8 C29 118.7(4) . .
C27 N8 Cd1 124.9(4) . .
C29 N8 Cd1 116.4(3) . .
C2 C1 C6 119.2(5) . .
C2 C1 H1A 120.4 . .
C6 C1 H1A 120.4 . .
C1 C2 C3 121.9(4) . .
C1 C2 H2B 119.0 . .
C3 C2 H2B 119.0 . .
C4 C3 C2 119.1(4) . .
C4 C3 C17 121.8(4) . .
C2 C3 C17 119.1(4) . .
C3 C4 C5 120.6(4) . .
C3 C4 H4B 119.7 . .
C5 C4 H4B 119.7 . .
C4 C5 C6 119.6(4) . .
C4 C5 C8 121.0(5) . .
C6 C5 C8 119.5(5) . .
C1 C6 C5 119.6(4) . .
C1 C6 C7 121.7(4) . .
C5 C6 C7 118.7(4) . .
O1 C7 N1 118.5(4) . .
O1 C7 C6 121.2(5) . .
N1 C7 C6 120.2(5) . .
O2 C8 N2 122.1(5) . .
O2 C8 C5 123.2(5) . .
N2 C8 C5 114.7(5) . .
C14 C9 C10 121.1(4) . .
C14 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C9 C10 C11 118.1(4) . .
C9 C10 C17 120.8(4) . .
C11 C10 C17 121.1(4) . .
C12 C11 C10 121.1(5) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 120.2(5) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C14 119.3(4) . .
C12 C13 C16 122.0(4) . .
C14 C13 C16 118.7(4) . .
C9 C14 C13 120.0(4) . .
C9 C14 C15 120.7(4) . .
C13 C14 C15 119.1(4) . .
O3 C15 N3 118.5(4) . .
O3 C15 C14 121.3(4) . .
N3 C15 C14 120.1(4) . .
O4 C16 N4 120.5(5) . .
O4 C16 C13 123.6(5) . .
N4 C16 C13 115.9(4) . .
N5 C17 C10 118.6(5) . .
N5 C17 C3 125.1(5) . .
C10 C17 C3 116.2(4) . .
N7 C18 C19 123.6(5) . .
N7 C18 H18A 118.2 . .
C19 C18 H18A 118.2 . .
C20 C19 C18 119.0(5) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C19 C20 C21 118.7(5) . .
C19 C20 H20A 120.6 . .
C21 C20 H20A 120.6 . .
C28 C21 C20 118.1(5) . .
C28 C21 C22 119.3(5) . .
C20 C21 C22 122.6(5) . .
C23 C22 C21 121.2(5) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
C22 C23 C24 121.2(5) . .
C22 C23 H23A 119.4 . .
C24 C23 H23A 119.4 . .
C25 C24 C29 118.1(5) . .
C25 C24 C23 122.8(5) . .
C29 C24 C23 119.1(5) . .
C26 C25 C24 120.0(5) . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 118.9(5) . .
C25 C26 H26A 120.6 . .
C27 C26 H26A 120.6 . .
N8 C27 C26 122.5(5) . .
N8 C27 H27A 118.8 . .
C26 C27 H27A 118.8 . .
N7 C28 C21 122.1(5) . .
N7 C28 C29 118.2(4) . .
C21 C28 C29 119.7(4) . .
N8 C29 C24 121.8(5) . .
N8 C29 C28 118.6(4) . .
C24 C29 C28 119.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.244(4) 1_554
Cd1 N8 2.307(4) .
Cd1 O3 2.319(3) 2_656
Cd1 N1 2.330(4) .
Cd1 N7 2.367(4) .
O1 C7 1.293(6) .
O2 C8 1.238(7) .
O3 C15 1.271(5) .
O3 Cd1 2.319(3) 2_656
O4 C16 1.250(6) .
N1 C7 1.317(7) .
N1 N2 1.375(7) .
N2 C8 1.345(7) .
N2 H2A 0.8600 .
N3 C15 1.318(6) .
N3 N4 1.395(5) .
N3 Cd1 2.244(4) 1_556
N4 C16 1.334(7) .
N4 H4A 0.8600 .
N5 C17 1.263(8) .
N5 N6 1.399(8) .
N5 H5A 0.8600 .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 C18 1.324(7) .
N7 C28 1.352(6) .
N8 C27 1.325(7) .
N8 C29 1.362(6) .
C1 C2 1.384(7) .
C1 C6 1.395(7) .
C1 H1A 0.9300 .
C2 C3 1.390(7) .
C2 H2B 0.9300 .
C3 C4 1.382(7) .
C3 C17 1.500(7) .
C4 C5 1.398(7) .
C4 H4B 0.9300 .
C5 C6 1.415(7) .
C5 C8 1.471(7) .
C6 C7 1.460(6) .
C9 C14 1.389(6) .
C9 C10 1.391(6) .
C9 H9A 0.9300 .
C10 C11 1.402(7) .
C10 C17 1.483(6) .
C11 C12 1.381(8) .
C11 H11A 0.9300 .
C12 C13 1.388(7) .
C12 H12A 0.9300 .
C13 C14 1.397(6) .
C13 C16 1.467(6) .
C14 C15 1.477(6) .
C18 C19 1.386(7) .
C18 H18A 0.9300 .
C19 C20 1.376(8) .
C19 H19A 0.9300 .
C20 C21 1.409(9) .
C20 H20A 0.9300 .
C21 C28 1.402(7) .
C21 C22 1.431(8) .
C22 C23 1.349(10) .
C22 H22A 0.9300 .
C23 C24 1.434(8) .
C23 H23A 0.9300 .
C24 C25 1.395(9) .
C24 C29 1.406(7) .
C25 C26 1.358(9) .
C25 H25A 0.9300 .
C26 C27 1.416(8) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.443(7) .
