#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023930.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_7023930
loop_
_publ_author_name
'Wang, Yan-Ning'
'Bai, Fu-Quan'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 Synthesis, structural characterization and photoluminescence property of
 three Zn(2+)/Mn(2+)-acylhydrazidate complexes and two acylhydrazide
 molecules.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16547
_journal_page_last               16555
_journal_paper_doi               10.1039/c3dt51963e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C24 H14 N4 O4 Zn'
_chemical_formula_weight         487.78
_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                67.29(3)
_cell_angle_beta                 88.38(3)
_cell_angle_gamma                81.81(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9193(16)
_cell_length_b                   11.378(2)
_cell_length_c                   11.607(2)
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.03
_cell_volume                     954.5(4)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_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            9046
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.923
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0806
_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)+(0.0639P)²+11.5579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                3508
_reflns_number_total             4175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51963e.txt
_cod_data_source_block           2
_cod_original_cell_volume        954.5(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7023930
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
Zn1 Zn 0.36199(8) 0.37072(7) 0.03488(6) 0.0139(2) Uani 1 1 d .
O1 O 0.5732(5) 0.5029(4) 0.1256(4) 0.0169(8) Uani 1 1 d .
O2 O -0.0393(6) 0.5179(5) 0.3354(4) 0.0237(10) Uani 1 1 d .
O3 O -0.4433(5) 0.2336(4) 0.1082(4) 0.0213(9) Uani 1 1 d .
O4 O 0.2075(5) 0.2856(5) -0.0170(4) 0.0209(9) Uani 1 1 d .
N1 N 0.3058(6) 0.4577(5) 0.1535(5) 0.0148(10) Uani 1 1 d .
N2 N 0.1484(6) 0.4619(5) 0.2108(5) 0.0170(10) Uani 1 1 d .
H2A H 0.0716 0.4257 0.1916 0.020 Uiso 1 1 calc R
N3 N -0.1896(6) 0.3015(5) 0.1186(5) 0.0170(10) Uani 1 1 d .
H3A H -0.2356 0.3313 0.1717 0.020 Uiso 1 1 calc R
N4 N -0.0226(6) 0.3213(5) 0.0914(5) 0.0163(10) Uani 1 1 d .
C1 C 0.3306(9) 0.7334(6) 0.5422(6) 0.0225(13) Uani 1 1 d .
H1A H 0.2253 0.7386 0.5788 0.027 Uiso 1 1 calc R
C2 C 0.4632(10) 0.7805(7) 0.5756(7) 0.0280(15) Uani 1 1 d .
H2B H 0.4473 0.8171 0.6349 0.034 Uiso 1 1 calc R
C3 C 0.6218(9) 0.7739(7) 0.5210(6) 0.0256(14) Uani 1 1 d .
H3B H 0.7100 0.8068 0.5443 0.031 Uiso 1 1 calc R
C4 C 0.6506(9) 0.7198(6) 0.4336(6) 0.0214(13) Uani 1 1 d .
H4B H 0.7576 0.7154 0.3991 0.026 Uiso 1 1 calc R
C5 C 0.5149(8) 0.6705(6) 0.3962(5) 0.0171(12) Uani 1 1 d .
C6 C 0.3532(8) 0.6768(6) 0.4520(5) 0.0171(12) Uani 1 1 d .
C7 C 0.2185(7) 0.6274(6) 0.4161(5) 0.0155(11) Uani 1 1 d .
H7A H 0.1121 0.6322 0.4514 0.019 Uiso 1 1 calc R
C8 C 0.2446(8) 0.5720(6) 0.3290(5) 0.0157(11) Uani 1 1 d .
C9 C 0.4076(7) 0.5663(6) 0.2742(5) 0.0135(11) Uani 1 1 d .
C10 C 0.5393(8) 0.6147(6) 0.3079(5) 0.0155(11) Uani 1 1 d .
H10A H 0.6450 0.6101 0.2717 0.019 Uiso 1 1 calc R
C11 C 0.4299(7) 0.5091(6) 0.1810(5) 0.0130(11) Uani 1 1 d .
C12 C 0.1061(7) 0.5173(6) 0.2935(5) 0.0167(11) Uani 1 1 d .
C13 C -0.3168(9) 0.0121(6) -0.2067(6) 0.0249(14) Uani 1 1 d .
H13A H -0.4301 0.0024 -0.1876 0.030 Uiso 1 1 calc R
C14 C -0.2381(11) -0.0347(7) -0.2880(7) 0.0319(16) Uani 1 1 d .
H14A H -0.2976 -0.0774 -0.3239 0.038 Uiso 1 1 calc R
C15 C -0.0652(10) -0.0196(7) -0.3196(7) 0.0286(15) Uani 1 1 d .
H15A H -0.0129 -0.0529 -0.3754 0.034 Uiso 1 1 calc R
C16 C 0.0233(10) 0.0427(6) -0.2692(6) 0.0251(14) Uani 1 1 d .
H16A H 0.1360 0.0520 -0.2907 0.030 Uiso 1 1 calc R
C17 C -0.0540(8) 0.0941(6) -0.1835(6) 0.0194(12) Uani 1 1 d .
C18 C -0.2257(8) 0.0765(6) -0.1503(6) 0.0197(12) Uani 1 1 d .
C19 C -0.3023(8) 0.1266(6) -0.0649(6) 0.0189(12) Uani 1 1 d .
H19A H -0.4157 0.1186 -0.0445 0.023 Uiso 1 1 calc R
C20 C -0.2107(7) 0.1874(6) -0.0114(5) 0.0156(11) Uani 1 1 d .
C21 C -0.0404(7) 0.2047(6) -0.0435(6) 0.0160(11) Uani 1 1 d .
C22 C 0.0376(8) 0.1583(6) -0.1284(5) 0.0163(11) Uani 1 1 d .
H22A H 0.1502 0.1691 -0.1494 0.020 Uiso 1 1 calc R
C23 C -0.2891(8) 0.2430(6) 0.0744(6) 0.0159(11) Uani 1 1 d .
C24 C 0.0501(7) 0.2741(6) 0.0133(5) 0.0152(11) 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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 O1 102.36(19) . 2_665
O4 Zn1 O3 102.9(2) . 1_655
O1 Zn1 O3 109.64(18) 2_665 1_655
O4 Zn1 N1 124.34(19) . .
O1 Zn1 N1 109.21(19) 2_665 .
O3 Zn1 N1 107.7(2) 1_655 .
C11 O1 Zn1 126.8(4) . 2_665
C23 O3 Zn1 124.2(4) . 1_455
C24 O4 Zn1 128.6(4) . .
C11 N1 N2 119.9(5) . .
C11 N1 Zn1 116.0(4) . .
N2 N1 Zn1 124.0(4) . .
C12 N2 N1 126.0(5) . .
C12 N2 H2A 117.0 . .
N1 N2 H2A 117.0 . .
C23 N3 N4 129.1(5) . .
C23 N3 H3A 115.5 . .
N4 N3 H3A 115.5 . .
C24 N4 N3 116.1(5) . .
C2 C1 C6 120.4(6) . .
C2 C1 H1A 119.8 . .
C6 C1 H1A 119.8 . .
C1 C2 C3 120.4(6) . .
C1 C2 H2B 119.8 . .
C3 C2 H2B 119.8 . .
C4 C3 C2 121.5(6) . .
C4 C3 H3B 119.2 . .
C2 C3 H3B 119.2 . .
C3 C4 C5 119.5(6) . .
C3 C4 H4B 120.3 . .
C5 C4 H4B 120.3 . .
C10 C5 C6 119.7(6) . .
C10 C5 C4 121.2(6) . .
C6 C5 C4 119.1(5) . .
C7 C6 C1 121.5(6) . .
C7 C6 C5 119.4(5) . .
C1 C6 C5 119.0(6) . .
C8 C7 C6 120.2(5) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C7 C8 C9 119.6(5) . .
C7 C8 C12 120.5(5) . .
C9 C8 C12 119.8(5) . .
C10 C9 C8 120.7(5) . .
C10 C9 C11 121.2(5) . .
C8 C9 C11 118.2(5) . .
C9 C10 C5 120.3(6) . .
C9 C10 H10A 119.8 . .
C5 C10 H10A 119.8 . .
O1 C11 N1 117.6(5) . .
O1 C11 C9 121.6(5) . .
N1 C11 C9 120.7(5) . .
O2 C12 N2 120.1(6) . .
O2 C12 C8 124.7(6) . .
N2 C12 C8 115.2(5) . .
C14 C13 C18 119.8(7) . .
C14 C13 H13A 120.1 . .
C18 C13 H13A 120.1 . .
C13 C14 C15 121.0(7) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C16 C15 C14 120.5(7) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 120.7(7) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C22 C17 C16 121.5(6) . .
C22 C17 C18 119.9(6) . .
C16 C17 C18 118.6(6) . .
C19 C18 C17 118.8(6) . .
C19 C18 C13 121.8(6) . .
C17 C18 C13 119.4(6) . .
C20 C19 C18 120.4(6) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 121.1(6) . .
C19 C20 C23 121.2(6) . .
C21 C20 C23 117.6(5) . .
C22 C21 C20 119.8(5) . .
C22 C21 C24 121.3(5) . .
C20 C21 C24 118.9(5) . .
C21 C22 C17 120.0(6) . .
C21 C22 H22A 120.0 . .
C17 C22 H22A 120.0 . .
O3 C23 N3 121.6(5) . .
O3 C23 C20 122.4(5) . .
N3 C23 C20 116.1(5) . .
O4 C24 N4 121.0(5) . .
O4 C24 C21 116.8(5) . .
N4 C24 C21 122.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.905(4) .
Zn1 O1 1.972(4) 2_665
Zn1 O3 1.974(5) 1_655
Zn1 N1 1.992(5) .
O1 C11 1.295(7) .
O1 Zn1 1.972(4) 2_665
O2 C12 1.237(7) .
O3 C23 1.279(7) .
O3 Zn1 1.974(5) 1_455
O4 C24 1.296(7) .
N1 C11 1.317(7) .
N1 N2 1.400(7) .
N2 C12 1.349(8) .
N2 H2A 0.8600 .
N3 C23 1.329(7) .
N3 N4 1.381(7) .
N3 H3A 0.8600 .
N4 C24 1.303(8) .
C1 C2 1.372(10) .
C1 C6 1.421(8) .
C1 H1A 0.9300 .
C2 C3 1.396(10) .
C2 H2B 0.9300 .
C3 C4 1.373(9) .
C3 H3B 0.9300 .
C4 C5 1.431(8) .
C4 H4B 0.9300 .
C5 C10 1.395(8) .
C5 C6 1.424(9) .
C6 C7 1.415(8) .
C7 C8 1.380(8) .
C7 H7A 0.9300 .
C8 C9 1.427(8) .
C8 C12 1.476(8) .
C9 C10 1.378(8) .
C9 C11 1.457(8) .
C10 H10A 0.9300 .
C13 C14 1.350(10) .
C13 C18 1.427(8) .
C13 H13A 0.9300 .
C14 C15 1.424(11) .
C14 H14A 0.9300 .
C15 C16 1.349(10) .
C15 H15A 0.9300 .
C16 C17 1.420(9) .
C16 H16A 0.9300 .
C17 C22 1.416(8) .
C17 C18 1.424(9) .
C18 C19 1.407(9) .
C19 C20 1.376(8) .
C19 H19A 0.9300 .
C20 C21 1.410(8) .
C20 C23 1.454(8) .
C21 C22 1.381(8) .
C21 C24 1.470(8) .
C22 H22A 0.9300 .
