#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210592.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_7210592
loop_
_publ_author_name
'Tang, Bei-bei'
'Ma, Heng'
'Li, Guan-zheng'
'Wang, Yue-bing'
'Anwar, Gulinazi'
'Shi, Rufei'
'Li, Hui'
_publ_section_title
;
 Synthesis, crystal structures and luminescent properties of tetranuclear
 Zn molecular clusters with aroylhydrazone ligand
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8069
_journal_paper_doi               10.1039/c3ce41034j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C44 H54 N6 O20 Zn4'
_chemical_formula_sum            'C44 H54 N6 O20 Zn4'
_chemical_formula_weight         1248.41
_chemical_name_common            complex2
_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                112.10(3)
_cell_angle_beta                 104.75(3)
_cell_angle_gamma                90.29(3)
_cell_formula_units_Z            1
_cell_length_a                   10.508(2)
_cell_length_b                   10.684(2)
_cell_length_c                   12.276(3)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.1266
_cell_measurement_theta_min      2.3367
_cell_volume                     1227.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      153(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10084
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.4240
_exptl_crystal_size_mid          0.1790
_exptl_crystal_size_min          0.0980
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0263
_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)+(0.0369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                3591
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41034j.txt
_cod_data_source_block           bo1464
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1226.9(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210592
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 0.26257(3) 0.18632(3) 0.29869(2) 0.01564(9) Uani 1 1 d .
Zn2 Zn 0.04777(3) 0.36004(3) 0.42945(2) 0.01456(9) Uani 1 1 d .
C13 C 0.5893(2) -0.2648(2) 0.0421(2) 0.0182(5) Uani 1 1 d .
H13 H 0.5588 -0.3567 0.0103 0.022 Uiso 1 1 calc R
C8 C 0.4649(2) 0.0667(3) 0.1900(2) 0.0153(5) Uani 1 1 d .
O5 O -0.05013(15) 0.27383(17) 0.24852(14) 0.0199(4) Uani 1 1 d .
O2 O 0.36363(16) 0.02918(16) 0.21127(15) 0.0195(4) Uani 1 1 d .
O6 O 0.09357(16) 0.14080(17) 0.16664(14) 0.0227(4) Uani 1 1 d .
O8 O 0.25074(17) 0.11845(17) 0.42644(15) 0.0224(4) Uani 1 1 d .
O4 O -0.10800(15) 0.43335(16) 0.48634(14) 0.0193(4) Uani 1 1 d .
O10 O 0.29628(17) 0.63942(18) 0.79779(17) 0.0268(4) Uani 1 1 d D
H100 H 0.2209 0.6568 0.7740 0.040 Uiso 1 1 calc R
N2 N 0.49595(18) 0.2005(2) 0.21875(17) 0.0162(4) Uani 1 1 d .
H2 H 0.5612 0.2287 0.2004 0.019 Uiso 1 1 calc R
O7 O 0.09123(17) 0.22572(18) 0.50430(16) 0.0264(4) Uani 1 1 d .
O9 O 0.70519(18) 0.42801(18) 0.88394(16) 0.0292(5) Uani 1 1 d .
O1 O 0.79968(17) -0.31259(18) -0.00045(18) 0.0293(5) Uani 1 1 d .
H1 H 0.7618 -0.3902 -0.0321 0.044 Uiso 1 1 calc R
N1 N 0.41864(18) 0.2895(2) 0.27865(17) 0.0156(4) Uani 1 1 d .
C5 C 0.4408(2) 0.6605(2) 0.4271(2) 0.0189(5) Uani 1 1 d .
H5 H 0.5152 0.6802 0.4061 0.023 Uiso 1 1 calc R
C7 C 0.4572(2) 0.4178(2) 0.3210(2) 0.0166(5) Uani 1 1 d .
H7 H 0.5335 0.4439 0.3061 0.020 Uiso 1 1 calc R
O3 O 0.22385(16) 0.37175(16) 0.39365(15) 0.0214(4) Uani 1 1 d .
C1 C 0.2785(2) 0.4961(2) 0.4225(2) 0.0156(5) Uani 1 1 d .
C6 C 0.3906(2) 0.5232(2) 0.3894(2) 0.0154(5) Uani 1 1 d .
C9 C 0.5524(2) -0.0306(2) 0.1372(2) 0.0154(5) Uani 1 1 d .
C12 C 0.7153(2) -0.2241(3) 0.0424(2) 0.0194(5) Uani 1 1 d .
C4 C 0.3823(2) 0.7647(3) 0.4939(2) 0.0207(6) Uani 1 1 d .
H4 H 0.4172 0.8543 0.5183 0.025 Uiso 1 1 calc R
C3 C 0.2690(2) 0.7363(2) 0.5257(2) 0.0199(5) Uani 1 1 d .
H3 H 0.2293 0.8075 0.5710 0.024 Uiso 1 1 calc R
C23 C -0.0897(2) 0.1829(3) 0.0331(2) 0.0230(6) Uani 1 1 d .
H23A H -0.0440 0.2342 0.0021 0.034 Uiso 1 1 calc R
H23B H -0.1742 0.2152 0.0370 0.034 Uiso 1 1 calc R
H23C H -0.1026 0.0885 -0.0203 0.034 Uiso 1 1 calc R
C17 C 0.7527(3) 0.3280(3) 0.8236(2) 0.0263(6) Uani 1 1 d .
H17 H 0.7056 0.2435 0.7984 0.032 Uiso 1 1 calc R
N3 N 0.8627(2) 0.3292(2) 0.79152(18) 0.0237(5) Uani 1 1 d .
C10 C 0.6791(2) 0.0088(3) 0.1369(2) 0.0220(6) Uani 1 1 d .
H10 H 0.7098 0.1007 0.1689 0.026 Uiso 1 1 calc R
C2 C 0.2163(2) 0.6041(2) 0.4904(2) 0.0154(5) Uani 1 1 d .
C16 C 0.1842(2) 0.1518(2) 0.5034(2) 0.0208(6) Uani 1 1 d .
C14 C 0.5098(2) -0.1684(3) 0.0891(2) 0.0188(5) Uani 1 1 d .
H14 H 0.4257 -0.1965 0.0885 0.023 Uiso 1 1 calc R
C11 C 0.7590(2) -0.0867(3) 0.0899(2) 0.0249(6) Uani 1 1 d .
H11 H 0.8431 -0.0588 0.0901 0.030 Uiso 1 1 calc R
C15 C -0.0093(2) 0.2000(2) 0.1584(2) 0.0171(5) Uani 1 1 d .
C19 C 0.9135(3) 0.2036(3) 0.7280(2) 0.0345(7) Uani 1 1 d .
H19A H 0.8505 0.1275 0.7081 0.052 Uiso 1 1 calc R
H19B H 0.9958 0.1956 0.7799 0.052 Uiso 1 1 calc R
H19C H 0.9276 0.2049 0.6542 0.052 Uiso 1 1 calc R
C33 C 0.2165(3) 0.0964(3) 0.6008(2) 0.0383(8) Uani 1 1 d .
H33A H 0.1466 0.0285 0.5854 0.057 Uiso 1 1 calc R
H33B H 0.2257 0.1686 0.6790 0.057 Uiso 1 1 calc R
H33C H 0.2981 0.0563 0.6006 0.057 Uiso 1 1 calc R
C18 C 0.9432(3) 0.4546(3) 0.8209(2) 0.0310(7) Uani 1 1 d .
H18A H 0.8910 0.5293 0.8397 0.047 Uiso 1 1 calc R
H18B H 0.9742 0.4482 0.7521 0.047 Uiso 1 1 calc R
H18C H 1.0176 0.4692 0.8903 0.047 Uiso 1 1 calc R
C20 C 0.2908(3) 0.5113(3) 0.8079(3) 0.0343(7) Uani 1 1 d D
H20A H 0.3764 0.4793 0.8135 0.051 Uiso 1 1 calc R
H20B H 0.2272 0.4473 0.7371 0.051 Uiso 1 1 calc R
H20C H 0.2649 0.5210 0.8800 0.051 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'
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
O6 Zn1 O8 111.88(7) . .
O6 Zn1 O3 94.83(8) . .
O8 Zn1 O3 93.03(7) . .
O6 Zn1 O2 98.47(7) . .
O8 Zn1 O2 94.92(7) . .
O3 Zn1 O2 160.70(6) . .
O6 Zn1 N1 116.38(8) . .
O8 Zn1 N1 131.73(8) . .
O3 Zn1 N1 84.42(7) . .
O2 Zn1 N1 77.16(7) . .
O7 Zn2 O4 102.27(7) . .
O7 Zn2 O3 95.57(7) . .
O4 Zn2 O3 155.42(7) . .
O7 Zn2 O5 113.14(8) . .
O4 Zn2 O5 96.22(7) . .
O3 Zn2 O5 92.09(7) . .
O7 Zn2 O4 126.05(8) . 2_566
O4 Zn2 O4 77.88(7) . 2_566
O3 Zn2 O4 77.96(7) . 2_566
O5 Zn2 O4 120.53(8) . 2_566
O7 Zn2 Zn2 121.30(5) . 2_566
O4 Zn2 Zn2 39.82(5) . 2_566
O3 Zn2 Zn2 115.90(6) . 2_566
O5 Zn2 Zn2 113.65(6) . 2_566
O4 Zn2 Zn2 38.06(4) 2_566 2_566
C14 C13 C12 119.8(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
O2 C8 N2 119.3(2) . .
O2 C8 C9 121.7(2) . .
N2 C8 C9 118.9(2) . .
C15 O5 Zn2 129.66(15) . .
C8 O2 Zn1 114.93(16) . .
C15 O6 Zn1 131.48(16) . .
C16 O8 Zn1 131.52(16) . .
C2 O4 Zn2 141.89(15) 2_566 .
C2 O4 Zn2 113.98(14) 2_566 2_566
Zn2 O4 Zn2 102.12(7) . 2_566
C20 O10 H100 109.5 . .
C8 N2 N1 117.12(19) . .
C8 N2 H2 121.4 . .
N1 N2 H2 121.4 . .
C16 O7 Zn2 130.59(16) . .
C12 O1 H1 109.5 . .
C7 N1 N2 117.79(19) . .
C7 N1 Zn1 130.64(16) . .
N2 N1 Zn1 111.30(15) . .
C4 C5 C6 121.3(2) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
N1 C7 C6 124.6(2) . .
N1 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
C1 O3 Zn1 133.89(14) . .
C1 O3 Zn2 115.68(14) . .
Zn1 O3 Zn2 109.73(8) . .
O3 C1 C6 123.6(2) . .
O3 C1 C2 115.9(2) . .
C6 C1 C2 120.5(2) . .
C1 C6 C5 118.3(2) . .
C1 C6 C7 122.8(2) . .
C5 C6 C7 118.9(2) . .
C14 C9 C10 118.1(2) . .
C14 C9 C8 118.8(2) . .
C10 C9 C8 123.1(2) . .
O1 C12 C11 117.5(2) . .
O1 C12 C13 123.2(2) . .
C11 C12 C13 119.3(2) . .
C5 C4 C3 119.9(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C2 C3 C4 120.7(2) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C15 C23 H23A 109.5 . .
C15 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C15 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O9 C17 N3 126.8(3) . .
O9 C17 H17 116.6 . .
N3 C17 H17 116.6 . .
C17 N3 C18 122.3(2) . .
C17 N3 C19 121.6(2) . .
C18 N3 C19 116.1(2) . .
C11 C10 C9 120.8(2) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
O4 C2 C3 125.3(2) 2_566 .
O4 C2 C1 115.5(2) 2_566 .
C3 C2 C1 119.2(2) . .
O7 C16 O8 126.0(2) . .
O7 C16 C33 116.8(2) . .
O8 C16 C33 117.2(2) . .
C13 C14 C9 121.5(2) . .
C13 C14 H14 119.2 . .
C9 C14 H14 119.2 . .
C10 C11 C12 120.5(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
O6 C15 O5 125.0(2) . .
O6 C15 C23 117.5(2) . .
O5 C15 C23 117.4(2) . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C33 H33A 109.5 . .
C16 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C16 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C18 H18A 109.5 . .
N3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O10 C20 H20A 109.5 . .
O10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.9874(19) .
Zn1 O8 1.9886(17) .
Zn1 O3 1.9903(17) .
Zn1 O2 2.0833(17) .
Zn1 N1 2.087(2) .
Zn2 O7 1.9742(18) .
Zn2 O4 1.9909(16) .
Zn2 O3 2.0211(16) .
Zn2 O5 2.0316(18) .
Zn2 O4 2.0681(18) 2_566
Zn2 Zn2 3.1574(12) 2_566
C13 C14 1.377(3) .
C13 C12 1.390(3) .
C13 H13 0.9300 .
C8 O2 1.256(3) .
C8 N2 1.354(3) .
C8 C9 1.467(3) .
O5 C15 1.272(3) .
O6 C15 1.256(3) .
O8 C16 1.262(3) .
O4 C2 1.336(3) 2_566
O4 Zn2 2.0681(18) 2_566
O10 C20 1.422(3) .
O10 H100 0.8200 .
N2 N1 1.375(3) .
N2 H2 0.8600 .
O7 C16 1.259(3) .
O9 C17 1.240(3) .
O1 C12 1.352(3) .
O1 H1 0.8200 .
N1 C7 1.290(3) .
C5 C4 1.367(3) .
C5 C6 1.414(3) .
C5 H5 0.9300 .
C7 C6 1.435(3) .
C7 H7 0.9300 .
O3 C1 1.324(3) .
C1 C6 1.402(3) .
C1 C2 1.419(3) .
C9 C14 1.387(3) .
C9 C10 1.395(3) .
C12 C11 1.385(4) .
C4 C3 1.408(3) .
C4 H4 0.9300 .
C3 C2 1.378(3) .
C3 H3 0.9300 .
C23 C15 1.497(3) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C17 N3 1.315(3) .
C17 H17 0.9300 .
N3 C18 1.453(3) .
N3 C19 1.458(3) .
C10 C11 1.376(3) .
C10 H10 0.9300 .
C2 O4 1.336(3) 2_566
C16 C33 1.491(3) .
C14 H14 0.9300 .
C11 H11 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
